Molecule SMILES: CC12CC(O)CC1O2
Rotational constants A, B, C (GHz): 3.78527, 1.75091, 1.56039
Dipole moment mu (Debye): 2.6733
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 893.8528
Zero-point vibrational energy (Hartree): 0.153396
Internal energy at 0 K (Hartree): -384.939491
Internal energy at 298.15 K (Hartree): -384.93173
Enthalpy at 298.15 K (Hartree): -384.930786
Free energy at 298.15 K (Hartree): -384.971118
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1711.198845239
Atomization energy at 298.15 K (kcal/mol): -1722.3264623361
Atomization enthalpy at 298.15 K (kcal/mol): -1732.403001858
Atomization free energy at 298.15 K (kcal/mol): -1590.661268938