Molecule SMILES: CC12CC(O)C1C(O)C2
Rotational constants A, B, C (GHz): 2.35732, 1.63754, 1.16896
Dipole moment mu (Debye): 3.2105
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1122.4498
Zero-point vibrational energy (Hartree): 0.182173
Internal energy at 0 K (Hartree): -424.200978
Internal energy at 298.15 K (Hartree): -424.192073
Enthalpy at 298.15 K (Hartree): -424.191128
Free energy at 298.15 K (Hartree): -424.234122
Heat capacity at 298.15 K (cal/mol K): 35.219
Atomization energy at 0 K (kcal/mol): -1971.0936202601
Atomization energy at 298.15 K (kcal/mol): -1984.169652802
Atomization enthalpy at 298.15 K (kcal/mol): -1996.023925321
Atomization free energy at 298.15 K (kcal/mol): -1829.009894935