Molecule SMILES: COC1CC1C(N)=O
Rotational constants A, B, C (GHz): 2.80905, 1.79879, 1.34961
Dipole moment mu (Debye): 2.6733
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 961.0081
Zero-point vibrational energy (Hartree): 0.141032
Internal energy at 0 K (Hartree): -401.003497
Internal energy at 298.15 K (Hartree): -400.994714
Enthalpy at 298.15 K (Hartree): -400.99377
Free energy at 298.15 K (Hartree): -401.037245
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1602.7590149491
Atomization energy at 298.15 K (kcal/mol): -1612.356137595
Atomization enthalpy at 298.15 K (kcal/mol): -1621.839681112
Atomization free energy at 298.15 K (kcal/mol): -1489.9297592041