Molecule SMILES: C1CC1O
Rotational constants A, B, C (GHz): 16.79477, 6.71015, 5.86781
Dipole moment mu (Debye): 1.3894
Isotropic polarizability alpha (Bohr^3): 34.64
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 263.966
Zero-point vibrational energy (Hartree): 0.085106
Internal energy at 0 K (Hartree): -193.034988
Internal energy at 298.15 K (Hartree): -193.030356
Enthalpy at 298.15 K (Hartree): -193.029411
Free energy at 298.15 K (Hartree): -193.061689
Heat capacity at 298.15 K (cal/mol K): 15.679
Atomization energy at 0 K (kcal/mol): -896.368368595
Atomization energy at 298.15 K (kcal/mol): -902.349156874
Atomization enthalpy at 298.15 K (kcal/mol): -907.683610883
Atomization free energy at 298.15 K (kcal/mol): -836.246103796