Molecule SMILES: CC12CC(O)C(O1)C=C2
Rotational constants A, B, C (GHz): 2.69836, 1.71165, 1.36963
Dipole moment mu (Debye): 1.8958
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1003.1321
Zero-point vibrational energy (Hartree): 0.160258
Internal energy at 0 K (Hartree): -423.029662
Internal energy at 298.15 K (Hartree): -423.022029
Enthalpy at 298.15 K (Hartree): -423.021085
Free energy at 298.15 K (Hartree): -423.061244
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1863.93390833
Atomization energy at 298.15 K (kcal/mol): -1876.031026832
Atomization enthalpy at 298.15 K (kcal/mol): -1886.6999348501
Atomization free energy at 298.15 K (kcal/mol): -1734.240975719