Molecule SMILES: COC12CC(O)C1C2C
Rotational constants A, B, C (GHz): 2.79586, 1.23908, 1.04775
Dipole moment mu (Debye): 1.5176
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1240.6983
Zero-point vibrational energy (Hartree): 0.180702
Internal energy at 0 K (Hartree): -424.181572
Internal energy at 298.15 K (Hartree): -424.171864
Enthalpy at 298.15 K (Hartree): -424.17092
Free energy at 298.15 K (Hartree): -424.215889
Heat capacity at 298.15 K (cal/mol K): 36.228
Atomization energy at 0 K (kcal/mol): -1958.9161806061
Atomization energy at 298.15 K (kcal/mol): -1971.4883234211
Atomization enthalpy at 298.15 K (kcal/mol): -1983.3432234491
Atomization free energy at 298.15 K (kcal/mol): -1817.568523338