Molecule SMILES: CC12CC(CC1O)O2
Rotational constants A, B, C (GHz): 2.69418, 2.58298, 1.75713
Dipole moment mu (Debye): 1.6836
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 815.5816
Zero-point vibrational energy (Hartree): 0.154063
Internal energy at 0 K (Hartree): -384.925167
Internal energy at 298.15 K (Hartree): -384.917766
Enthalpy at 298.15 K (Hartree): -384.916822
Free energy at 298.15 K (Hartree): -384.956251
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1702.2104063231
Atomization energy at 298.15 K (kcal/mol): -1713.56392666
Atomization enthalpy at 298.15 K (kcal/mol): -1723.640466182
Atomization free energy at 298.15 K (kcal/mol): -1581.3320926351