Accuracy

4-heptanone    800 4-Heptanone

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    #  Species Formula
   790 2-NorbornanoneC7H10O
   791 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O
   792 Norbornan-7-oneC7H10O
   793 1-Methoxy cyclohexeneC7H12O
   794 Bicyclo[2.2.1]heptan-7-olC7H12O
   795 cis-1,2-EpoxycycloheptaneC7H12O
   796 CycloheptanoneC7H12O
   797 2,4-Dimethyl 3-pentanoneC7H14O
   798 2-Methyl cis-cyclohexanolC7H14O
   799 3,3-Dimethyl-2-pentanoneC7H14O
   800 4-Heptanone C7H14O
   801 HeptanalC7H14O
   802 t-Butyl ethyl ketoneC7H14O
   803 n-HeptanolC7H16O
   804 t-Butyl isopropyl etherC7H16O
   805 BenzofuranC8H6O
   806 1,3-Dihydro isobenzofuranC8H8O
   807 1-PhenylethenolC8H8O
   808 2,3-Dihydro-benzofuranC8H8O
   809 AcetophenoneC8H8O
   810 2,3-Dimethyl phenolC8H10O


ΔHf: -71.3 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
4-Heptanone
 H=-71.3 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20477562 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50947884 +1  122.0629209 +1    0.0000000 +0     2     1     0
  C     1.53230564 +1  110.9898860 +1    0.1095366 +1     3     2     1
  C     1.52656167 +1  111.1185271 +1 -179.9583709 +1     4     3     2
  C     1.50950238 +1  122.0514275 +1 -179.9695386 +1     2     1     3
  C     1.53227463 +1  110.9993980 +1   -0.2871666 +1     6     2     1
  C     1.52653812 +1  111.1226069 +1  179.9805981 +1     7     6     2
  H     1.10792889 +1  109.8867522 +1  122.1704770 +1     3     2     4
  H     1.10811608 +1  109.8304952 +1  115.7765421 +1     3     2     9
  H     1.10857038 +1  109.8204486 +1  122.6130043 +1     4     3     5
  H     1.10862430 +1  109.8272820 +1  114.8267608 +1     4     3    11
  H     1.09542496 +1  111.6635258 +1  -60.1726982 +1     5     4     3
  H     1.09543205 +1  111.6520460 +1  120.6084637 +1     5     4    13
  H     1.09661968 +1  111.0000065 +1  119.6813108 +1     5     4    14
  H     1.10796765 +1  109.8543310 +1  122.1345425 +1     6     2     7
  H     1.10808558 +1  109.8599931 +1  115.7713778 +1     6     2    16
  H     1.10857305 +1  109.8270259 +1  122.6306660 +1     7     6     8
  H     1.10865192 +1  109.8199777 +1  114.8233250 +1     7     6    18
  H     1.09541719 +1  111.6515008 +1  -60.3859098 +1     8     7     6
  H     1.09544976 +1  111.6595060 +1  120.5972773 +1     8     7    20
  H     1.09657924 +1  111.0128604 +1  119.6948124 +1     8     7    21