Molecule SMILES: OC12CC1C1CN1C2=O
Rotational constants A, B, C (GHz): 2.64124, 1.92796, 1.35156
Dipole moment mu (Debye): 3.3445
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 938.8984
Zero-point vibrational energy (Hartree): 0.124597
Internal energy at 0 K (Hartree): -437.862744
Internal energy at 298.15 K (Hartree): -437.855361
Enthalpy at 298.15 K (Hartree): -437.854417
Free energy at 298.15 K (Hartree): -437.89435
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1610.9298096381
Atomization energy at 298.15 K (kcal/mol): -1620.517519649
Atomization enthalpy at 298.15 K (kcal/mol): -1629.407439652
Atomization free energy at 298.15 K (kcal/mol): -1501.000272982