Accuracy

caprolactam    963 Caprolactam

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    #  Species Formula
   953 2-Hydroxy-6-methylpyridineC6H7NO
   954 2-Methyl-3-pyridinolC6H7NO
   955 3-Hydroxy-2-methylpyridineC6H7NO
   956 3-Hydroxy-6-methylpyridineC6H7NO
   957 4-Hydroxy-2-methylpyridineC6H7NO
   958 6-Methyl-2(1H)-pyridinoneC6H7NO
   959 m-Amino phenolC6H7NO
   960 o-Amino phenolC6H7NO
   961 p-Amino phenolC6H7NO
   962 Trimethyl isoxazoleC6H9NO
   963 Caprolactam C6H11NO
   964 Cyclohexanone oximeC6H11NO
   965 N,N-Diethyl acetamideC6H13NO
   966 N,N-DimethylbutyramineC6H13NO
   967 BenzoxazoleC7H5NO
   968 IsocyanatobenzeneC7H5NO
   969 BenzamideC7H7NO
   970 N,N-Dimethylamino-2,4-pentadiene-5-alC7H11NO
   971 2-Methoxy-3,3-dimethylbutanenitrileC7H13NO
   972 N,N-DiethylaminoacetoneC7H15NO
   973 N,N-Dimethyl-tert-butylcarboxamideC7H15NO


ΔHf: -57.3 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
Caprolactam
 H=-57.27 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.54250579 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53462325 +1  112.8125460 +1    0.0000000 +0     2     1     0
  C     1.53404102 +1  113.1279994 +1   43.4089967 +1     3     2     1
  C     1.53827590 +1  114.1707017 +1  -75.4164925 +1     4     3     2
  C     1.51092632 +1  113.9708086 +1    1.1658658 +1     5     4     3
  N     1.39214846 +1  119.1486796 +1   64.1640178 +1     6     5     4
  O     1.21544727 +1  122.4889709 +1  175.4704157 +1     6     5     7
  H     1.11460226 +1  109.8805595 +1  -74.9671693 +1     1     2     3
  H     1.11288727 +1  110.0678078 +1 -116.6767381 +1     1     2     9
  H     1.10642899 +1  109.9534661 +1 -122.1730751 +1     2     1     3
  H     1.10632476 +1  108.8332460 +1 -115.4762816 +1     2     1    11
  H     1.10915810 +1  110.1113026 +1 -123.3539519 +1     3     2     4
  H     1.10798219 +1  109.1002234 +1 -114.6378882 +1     3     2    13
  H     1.10891719 +1  108.7920694 +1 -121.8189636 +1     4     3     5
  H     1.10687452 +1  109.4629002 +1 -114.6346019 +1     4     3    15
  H     1.11291005 +1  109.7429793 +1 -120.8721958 +1     5     4     6
  H     1.10838499 +1  110.6237683 +1 -115.6087944 +1     5     4    17
  H     1.01342562 +1  117.1410065 +1 -171.1618881 +1     7     6     5