Molecule SMILES: CC1CC=C(CO)C1O
Rotational constants A, B, C (GHz): 3.18251, 1.07057, 0.87302
Dipole moment mu (Debye): 0.9138
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1376.522
Zero-point vibrational energy (Hartree): 0.181825
Internal energy at 0 K (Hartree): -424.234818
Internal energy at 298.15 K (Hartree): -424.224995
Enthalpy at 298.15 K (Hartree): -424.224051
Free energy at 298.15 K (Hartree): -424.269551
Heat capacity at 298.15 K (cal/mol K): 36.381
Atomization energy at 0 K (kcal/mol): -1992.3285248201
Atomization energy at 298.15 K (kcal/mol): -2004.8285041001
Atomization enthalpy at 298.15 K (kcal/mol): -2016.683404128
Atomization free energy at 298.15 K (kcal/mol): -1851.2419112961