Molecule SMILES: CC1C(C)C(C)(O)C1O
Rotational constants A, B, C (GHz): 1.82942, 1.75328, 1.19363
Dipole moment mu (Debye): 1.5437
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1186.3598
Zero-point vibrational energy (Hartree): 0.20338
Internal energy at 0 K (Hartree): -425.42717
Internal energy at 298.15 K (Hartree): -425.416622
Enthalpy at 298.15 K (Hartree): -425.415678
Free energy at 298.15 K (Hartree): -425.461677
Heat capacity at 298.15 K (cal/mol K): 40.226
Atomization energy at 0 K (kcal/mol): -2112.6885160741
Atomization energy at 298.15 K (kcal/mol): -2126.5106568171
Atomization enthalpy at 298.15 K (kcal/mol): -2139.5515488551
Atomization free energy at 298.15 K (kcal/mol): -1958.0891237441