Molecule SMILES: CC1(O)CC1C1CC1O
Rotational constants A, B, C (GHz): 3.03443, 0.96596, 0.88464
Dipole moment mu (Debye): 1.3786
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1411.8182
Zero-point vibrational energy (Hartree): 0.180018
Internal energy at 0 K (Hartree): -424.189174
Internal energy at 298.15 K (Hartree): -424.179289
Enthalpy at 298.15 K (Hartree): -424.178344
Free energy at 298.15 K (Hartree): -424.224092
Heat capacity at 298.15 K (cal/mol K): 37.587
Atomization energy at 0 K (kcal/mol): -1963.6865040241
Atomization energy at 298.15 K (kcal/mol): -1976.1475777461
Atomization enthalpy at 298.15 K (kcal/mol): -1988.001850265
Atomization free energy at 298.15 K (kcal/mol): -1822.715979665