Molecule SMILES: CC12CC(=O)C(O)C1O2
Rotational constants A, B, C (GHz): 3.04635, 1.44363, 1.12442
Dipole moment mu (Debye): 3.7136
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1088.2273
Zero-point vibrational energy (Hartree): 0.134269
Internal energy at 0 K (Hartree): -458.976217
Internal energy at 298.15 K (Hartree): -458.967908
Enthalpy at 298.15 K (Hartree): -458.966963
Free energy at 298.15 K (Hartree): -459.008872
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1694.0634569761
Atomization energy at 298.15 K (kcal/mol): -1703.9586463971
Atomization enthalpy at 298.15 K (kcal/mol): -1713.4409348961
Atomization free energy at 298.15 K (kcal/mol): -1578.158779622