Molecule SMILES: CC1C2CN2C1C=O
Rotational constants A, B, C (GHz): 3.10795, 2.03036, 1.52355
Dipole moment mu (Debye): 1.9125
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 868.4806
Zero-point vibrational energy (Hartree): 0.141311
Internal energy at 0 K (Hartree): -363.820545
Internal energy at 298.15 K (Hartree): -363.812843
Enthalpy at 298.15 K (Hartree): -363.811899
Free energy at 298.15 K (Hartree): -363.852721
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1624.630841144
Atomization energy at 298.15 K (kcal/mol): -1634.906928528
Atomization enthalpy at 298.15 K (kcal/mol): -1644.390472045
Atomization free energy at 298.15 K (kcal/mol): -1511.071164923