Molecule SMILES: CC12CC(O1)C1C(O)C21
Rotational constants A, B, C (GHz): 2.68545, 1.75035, 1.4821
Dipole moment mu (Debye): 2.9986
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 971.7857
Zero-point vibrational energy (Hartree): 0.160198
Internal energy at 0 K (Hartree): -422.981615
Internal energy at 298.15 K (Hartree): -422.974283
Enthalpy at 298.15 K (Hartree): -422.973338
Free energy at 298.15 K (Hartree): -423.012865
Heat capacity at 298.15 K (cal/mol K): 30.656
Atomization energy at 0 K (kcal/mol): -1833.783983407
Atomization energy at 298.15 K (kcal/mol): -1846.069982118
Atomization enthalpy at 298.15 K (kcal/mol): -1856.7382626271
Atomization free energy at 298.15 K (kcal/mol): -1703.882717808