Molecule SMILES: CC12CC(O1)C(O)C=C2
Rotational constants A, B, C (GHz): 3.24213, 1.46882, 1.31281
Dipole moment mu (Debye): 2.3639
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1039.7257
Zero-point vibrational energy (Hartree): 0.159911
Internal energy at 0 K (Hartree): -423.016822
Internal energy at 298.15 K (Hartree): -423.009012
Enthalpy at 298.15 K (Hartree): -423.008068
Free energy at 298.15 K (Hartree): -423.048571
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1855.8766927701
Atomization energy at 298.15 K (kcal/mol): -1867.862742179
Atomization enthalpy at 298.15 K (kcal/mol): -1878.531650197
Atomization free energy at 298.15 K (kcal/mol): -1726.288554162