Molecule SMILES: CC12CC(O)C1(C)O2
Rotational constants A, B, C (GHz): 2.91658, 1.96375, 1.52964
Dipole moment mu (Debye): 1.7033
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 911.4571
Zero-point vibrational energy (Hartree): 0.151112
Internal energy at 0 K (Hartree): -384.914809
Internal energy at 298.15 K (Hartree): -384.906221
Enthalpy at 298.15 K (Hartree): -384.905277
Free energy at 298.15 K (Hartree): -384.947235
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1695.710668101
Atomization energy at 298.15 K (kcal/mol): -1706.3193352551
Atomization enthalpy at 298.15 K (kcal/mol): -1716.395874777
Atomization free energy at 298.15 K (kcal/mol): -1575.674471491