Molecule SMILES: CC1CC2CC2(O)C1O
Rotational constants A, B, C (GHz): 2.57722, 1.4161, 1.20842
Dipole moment mu (Debye): 2.7173
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1139.9457
Zero-point vibrational energy (Hartree): 0.182177
Internal energy at 0 K (Hartree): -424.218626
Internal energy at 298.15 K (Hartree): -424.209613
Enthalpy at 298.15 K (Hartree): -424.208669
Free energy at 298.15 K (Hartree): -424.251754
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1982.167899092
Atomization energy at 298.15 K (kcal/mol): -1995.1761606621
Atomization enthalpy at 298.15 K (kcal/mol): -2007.03106069
Atomization free energy at 298.15 K (kcal/mol): -1840.0741336231