Molecule SMILES: CC1CC(O1)C1CC1O
Rotational constants A, B, C (GHz): 3.96262, 0.88573, 0.79989
Dipole moment mu (Debye): 2.4917
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1503.1846
Zero-point vibrational energy (Hartree): 0.181391
Internal energy at 0 K (Hartree): -424.192606
Internal energy at 298.15 K (Hartree): -424.183198
Enthalpy at 298.15 K (Hartree): -424.182254
Free energy at 298.15 K (Hartree): -424.227599
Heat capacity at 298.15 K (cal/mol K): 35.064
Atomization energy at 0 K (kcal/mol): -1965.8401149121
Atomization energy at 298.15 K (kcal/mol): -1978.600510427
Atomization enthalpy at 298.15 K (kcal/mol): -1990.455410455
Atomization free energy at 298.15 K (kcal/mol): -1824.916653728