Molecule SMILES: CC12CC(O)C(O)C1O2
Rotational constants A, B, C (GHz): 2.92884, 1.43119, 1.22106
Dipole moment mu (Debye): 3.1263
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1083.6421
Zero-point vibrational energy (Hartree): 0.159455
Internal energy at 0 K (Hartree): -460.163886
Internal energy at 298.15 K (Hartree): -460.155669
Enthalpy at 298.15 K (Hartree): -460.154725
Free energy at 298.15 K (Hartree): -460.196093
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1811.4848235831
Atomization energy at 298.15 K (kcal/mol): -1823.21484932
Atomization enthalpy at 298.15 K (kcal/mol): -1833.883757338
Atomization free energy at 298.15 K (kcal/mol): -1681.928060425