Molecule SMILES: CC1C2C(=O)NCC12O
Rotational constants A, B, C (GHz): 2.35897, 1.51286, 1.30262
Dipole moment mu (Debye): 4.5215
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1061.5004
Zero-point vibrational energy (Hartree): 0.147977
Internal energy at 0 K (Hartree): -439.115124
Internal energy at 298.15 K (Hartree): -439.106565
Enthalpy at 298.15 K (Hartree): -439.105621
Free energy at 298.15 K (Hartree): -439.147919
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1768.957911144
Atomization energy at 298.15 K (kcal/mol): -1779.584776059
Atomization enthalpy at 298.15 K (kcal/mol): -1789.660688072
Atomization free energy at 298.15 K (kcal/mol): -1646.4035209171