Molecule SMILES: CC1C(C=O)C2(C)CN12
Rotational constants A, B, C (GHz): 2.38147, 1.52469, 1.13481
Dipole moment mu (Debye): 2.0163
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1151.0788
Zero-point vibrational energy (Hartree): 0.168747
Internal energy at 0 K (Hartree): -403.119483
Internal energy at 298.15 K (Hartree): -403.110094
Enthalpy at 298.15 K (Hartree): -403.10915
Free energy at 298.15 K (Hartree): -403.154018
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1908.0264557241
Atomization energy at 298.15 K (kcal/mol): -1919.910221166
Atomization enthalpy at 298.15 K (kcal/mol): -1931.172125189
Atomization free energy at 298.15 K (kcal/mol): -1773.448993057