Molecule SMILES: COC1C2C(C)C2C1O
Rotational constants A, B, C (GHz): 2.29323, 1.41954, 1.31397
Dipole moment mu (Debye): 0.9745
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1136.5716
Zero-point vibrational energy (Hartree): 0.18173
Internal energy at 0 K (Hartree): -424.182485
Internal energy at 298.15 K (Hartree): -424.173046
Enthalpy at 298.15 K (Hartree): -424.172102
Free energy at 298.15 K (Hartree): -424.216348
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -1959.4890963231
Atomization energy at 298.15 K (kcal/mol): -1972.2300390591
Atomization enthalpy at 298.15 K (kcal/mol): -1984.084939087
Atomization free energy at 298.15 K (kcal/mol): -1817.856549969