Molecule SMILES: ON=C1CC(O)C1
Rotational constants A, B, C (GHz): 8.02753, 1.50998, 1.33081
Dipole moment mu (Debye): 1.6073
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 858.7692
Zero-point vibrational energy (Hartree): 0.111964
Internal energy at 0 K (Hartree): -361.653332
Internal energy at 298.15 K (Hartree): -361.646166
Enthalpy at 298.15 K (Hartree): -361.645221
Free energy at 298.15 K (Hartree): -361.684535
Heat capacity at 298.15 K (cal/mol K): 26.231
Atomization energy at 0 K (kcal/mol): -1287.217996826
Atomization energy at 298.15 K (kcal/mol): -1295.163515784
Atomization enthalpy at 298.15 K (kcal/mol): -1302.868071286
Atomization free energy at 298.15 K (kcal/mol): -1195.289810853