Molecule SMILES: CC1CC2C1NC2=O
Rotational constants A, B, C (GHz): 3.81727, 1.71407, 1.57184
Dipole moment mu (Debye): 3.8045
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 880.2699
Zero-point vibrational energy (Hartree): 0.143378
Internal energy at 0 K (Hartree): -363.874401
Internal energy at 298.15 K (Hartree): -363.867194
Enthalpy at 298.15 K (Hartree): -363.866249
Free energy at 298.15 K (Hartree): -363.905815
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1658.425965848
Atomization energy at 298.15 K (kcal/mol): -1669.012670187
Atomization enthalpy at 298.15 K (kcal/mol): -1678.495586195
Atomization free energy at 298.15 K (kcal/mol): -1544.3881277691