Molecule SMILES: COC12CC1C(C)(O)C2
Rotational constants A, B, C (GHz): 3.41269, 1.10092, 1.01264
Dipole moment mu (Debye): 1.4902
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1282.9737
Zero-point vibrational energy (Hartree): 0.180044
Internal energy at 0 K (Hartree): -424.187923
Internal energy at 298.15 K (Hartree): -424.178355
Enthalpy at 298.15 K (Hartree): -424.177411
Free energy at 298.15 K (Hartree): -424.221884
Heat capacity at 298.15 K (cal/mol K): 36.628
Atomization energy at 0 K (kcal/mol): -1962.9014902651
Atomization energy at 298.15 K (kcal/mol): -1975.5614843401
Atomization enthalpy at 298.15 K (kcal/mol): -1987.416384368
Atomization free energy at 298.15 K (kcal/mol): -1821.330439793