PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

isopropyl 2-butenoate   1141 Isopropyl 2-butenoate

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    #  Species Formula
  1131 Ethyl 4-pentynoateC7H10O2
  1132 3,5-HeptanedioneC7H12O2
  1133 3-Ethyl-2,4-pentanedioneC7H12O2
  1134 5-Methyl-2,4-hexanedioneC7H12O2
  1135 Butyl 2-propenoateC7H12O2
  1136 Ethyl (Z)-2-pentenoateC7H12O2
  1137 Ethyl (Z)-3-pentenoateC7H12O2
  1138 Ethyl 4-pentenoateC7H12O2
  1139 Ethyl trans-2-pentenoateC7H12O2
  1140 HeptanolactoneC7H12O2
  1141 Isopropyl 2-butenoate C7H12O2
  1142 Propyl (E)-2-butenoateC7H12O2
  1143 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1144 1,1-DimethoxycyclopentaneC7H14O2
  1145 1,1-Dimethylpropyl acetateC7H14O2
  1146 Ethyl 2-methylbutanoateC7H14O2
  1147 Ethyl 3-methylbutanoateC7H14O2
  1148 Ethyl pentanoateC7H14O2
  1149 Methyl 3,3-dimethylbutanoateC7H14O2
  1150 Methyl hexanoateC7H14O2
  1151 1,3-DiethoxypropaneC7H16O2


ΔHf: -98.2 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
Isopropyl 2-butenoate
 H=-98.2 HR=NIST
  C     0.00509249 +1  -0.01614646 +1  -0.00145996 +1
  C     1.48810010 +1   0.04059593 +1  -0.03348347 +1
  C     2.17207392 +1   1.18916147 +1   0.04288163 +1
  C     3.63905393 +1   1.18023629 +1   0.00439102 +1
  O     4.36859510 +1   0.22196892 +1  -0.09516081 +1
  O     4.10755031 +1   2.44715305 +1   0.09058112 +1
  C     5.53460931 +1   2.63888700 +1   0.07667665 +1
  C     6.06605404 +1   2.37040135 +1   1.47900350 +1
  C     5.67306724 +1   4.09877989 +1  -0.34619306 +1
  H    -0.39663765 +1  -0.49166940 +1  -0.91012637 +1
  H    -0.46341845 +1   0.97540350 +1   0.07678828 +1
  H    -0.35286091 +1  -0.61041346 +1   0.85418250 +1
  H     1.99969279 +1  -0.92487875 +1  -0.12366859 +1
  H     1.70209392 +1   2.16715895 +1   0.13413015 +1
  H     5.98028935 +1   1.94558182 +1  -0.67179761 +1
  H     5.52590643 +1   2.95884445 +1   2.23038041 +1
  H     5.94437472 +1   1.31056683 +1   1.74448878 +1
  H     7.13042050 +1   2.61355727 +1   1.55861282 +1
  H     5.15150325 +1   4.76678531 +1   0.35112899 +1
  H     5.23087272 +1   4.26206636 +1  -1.33739768 +1
  H     6.72350817 +1   4.40137797 +1  -0.38519326 +1