Molecule SMILES: CC(=NO)C1CC1O
Rotational constants A, B, C (GHz): 3.24462, 1.53269, 1.22454
Dipole moment mu (Debye): 1.9277
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1020.2299
Zero-point vibrational energy (Hartree): 0.139953
Internal energy at 0 K (Hartree): -400.944721
Internal energy at 298.15 K (Hartree): -400.935966
Enthalpy at 298.15 K (Hartree): -400.935021
Free energy at 298.15 K (Hartree): -400.978794
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1565.876545965
Atomization energy at 298.15 K (kcal/mol): -1575.491238863
Atomization enthalpy at 298.15 K (kcal/mol): -1584.974154871
Atomization free energy at 298.15 K (kcal/mol): -1453.251230645