Molecule SMILES: CC12CC1OC1C(O)C21
Rotational constants A, B, C (GHz): 2.82444, 1.51489, 1.45522
Dipole moment mu (Debye): 1.7001
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1013.2749
Zero-point vibrational energy (Hartree): 0.159523
Internal energy at 0 K (Hartree): -422.98212
Internal energy at 298.15 K (Hartree): -422.974287
Enthalpy at 298.15 K (Hartree): -422.973343
Free energy at 298.15 K (Hartree): -423.013922
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1834.1008754521
Atomization energy at 298.15 K (kcal/mol): -1846.072492154
Atomization enthalpy at 298.15 K (kcal/mol): -1856.741400172
Atomization free energy at 298.15 K (kcal/mol): -1704.545994821