Molecule SMILES: OC1CC1C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.01237, 0.98512, 0.90708
Dipole moment mu (Debye): 3.0995
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1315.4973
Zero-point vibrational energy (Hartree): 0.147738
Internal energy at 0 K (Hartree): -439.061658
Internal energy at 298.15 K (Hartree): -439.053238
Enthalpy at 298.15 K (Hartree): -439.052293
Free energy at 298.15 K (Hartree): -439.095226
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1735.4075149501
Atomization energy at 298.15 K (kcal/mol): -1746.1216036161
Atomization enthalpy at 298.15 K (kcal/mol): -1756.19688812
Atomization free energy at 298.15 K (kcal/mol): -1613.3381891801