Molecule SMILES: CC1=CCC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.24121, 1.79992, 1.01072
Dipole moment mu (Debye): 5.7883
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1122.6739
Zero-point vibrational energy (Hartree): 0.123594
Internal energy at 0 K (Hartree): -437.955506
Internal energy at 298.15 K (Hartree): -437.94723
Enthalpy at 298.15 K (Hartree): -437.946286
Free energy at 298.15 K (Hartree): -437.988496
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1669.1387994961
Atomization energy at 298.15 K (kcal/mol): -1678.16614397
Atomization enthalpy at 298.15 K (kcal/mol): -1687.056063973
Atomization free energy at 298.15 K (kcal/mol): -1560.0777352961