Accuracy

cyclodecanone    892 Cyclodecanone

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    #  Species Formula
   882 o-sec-ButylphenolC10H14O
   883 o-tert-ButylphenolC10H14O
   884 p-sec-ButylphenolC10H14O
   885 p-tert-Butyl phenolC10H14O
   886 1-AdamantolC10H16O
   887 2-AdamantolC10H16O
   888 CamphorC10H16O
   889 Octahydro-3a-methyl-cis-2H-inden-2-oneC10H16O
   890 Octahydro-3a-methyl-trans-2H-inden-2-oneC10H16O
   891 Beta-caran-3-olC10H18O
   892 Cyclodecanone C10H18O
   893 2,2,5,5-Tetramethyl-3-hexanoneC10H20O
   894 DecanolC10H22O
   895 Dipentyl etherC10H22O
   896 2,4,5-Trimethyl-acetophenoneC11H14O
   897 2,4,6-Trimethyl-acetophenoneC11H14O
   898 2-tert-Butyl-p-cresolC11H16O
   899 3-Methyl-2-phenylbutane-2-olC11H16O
   900 CycloundecanoneC11H20O
   901 2,2,6,6-Tetramethyl-4-heptanoneC11H22O
   902 Dipentyl ketoneC11H22O


ΔHf: -72.9 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Cyclodecanone
 H=-72.9 HR=NIST
  C     0.04596066 +1   0.10087733 +1   0.04423056 +1
  C     1.51444036 +1  -0.19054014 +1  -0.29858756 +1
  C     2.34344070 +1   1.08532256 +1  -0.50935829 +1
  C     2.10341349 +1   1.72473282 +1  -1.88667872 +1
  C     1.76701929 +1   3.21956210 +1  -1.77959852 +1
  C     1.02572893 +1   3.72639207 +1  -3.02678540 +1
  C    -0.49860849 +1   3.80057905 +1  -2.84248611 +1
  C    -1.17921610 +1   2.42760923 +1  -2.73930902 +1
  C    -1.23793186 +1   1.89590291 +1  -1.29799119 +1
  C    -0.71065785 +1   0.48467322 +1  -1.20773835 +1
  O    -0.89536875 +1  -0.32023809 +1  -2.08704807 +1
  H    -0.42205129 +1  -0.80897750 +1   0.47598560 +1
  H    -0.02248520 +1   0.87787867 +1   0.82517317 +1
  H     1.56673499 +1  -0.83640625 +1  -1.19900567 +1
  H     1.96413612 +1  -0.78670348 +1   0.51983939 +1
  H     3.41843340 +1   0.84427864 +1  -0.39889489 +1
  H     2.12608019 +1   1.80634532 +1   0.30015955 +1
  H     2.99312343 +1   1.58784593 +1  -2.52832660 +1
  H     1.28975376 +1   1.19604482 +1  -2.42070455 +1
  H     2.69867897 +1   3.79660822 +1  -1.63344089 +1
  H     1.15824339 +1   3.41555058 +1  -0.87733046 +1
  H     1.40151628 +1   4.73545231 +1  -3.28783684 +1
  H     1.26782177 +1   3.09209596 +1  -3.90024009 +1
  H    -0.92856302 +1   4.34722915 +1  -3.70649395 +1
  H    -0.74240476 +1   4.41688321 +1  -1.95784029 +1
  H    -2.20678998 +1   2.49033296 +1  -3.14731296 +1
  H    -0.66348411 +1   1.70157209 +1  -3.40102716 +1
  H    -2.28408858 +1   1.90647766 +1  -0.92976281 +1
  H    -0.67726296 +1   2.56459573 +1  -0.61690921 +1