Molecule SMILES: CC12CC(CC11CO1)O2
Rotational constants A, B, C (GHz): 2.56238, 1.86186, 1.41949
Dipole moment mu (Debye): 2.9452
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 979.6072
Zero-point vibrational energy (Hartree): 0.15917
Internal energy at 0 K (Hartree): -422.989778
Internal energy at 298.15 K (Hartree): -422.982089
Enthalpy at 298.15 K (Hartree): -422.981145
Free energy at 298.15 K (Hartree): -423.021503
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -1838.9063393741
Atomization energy at 298.15 K (kcal/mol): -1850.9683173721
Atomization enthalpy at 298.15 K (kcal/mol): -1861.6372253901
Atomization free energy at 298.15 K (kcal/mol): -1709.3031405501