Molecule SMILES: CC12CC3(O)C1COC23
Rotational constants A, B, C (GHz): 2.47509, 1.89532, 1.39131
Dipole moment mu (Debye): 0.9752
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 988.3778
Zero-point vibrational energy (Hartree): 0.15934
Internal energy at 0 K (Hartree): -422.990133
Internal energy at 298.15 K (Hartree): -422.982197
Enthalpy at 298.15 K (Hartree): -422.981253
Free energy at 298.15 K (Hartree): -423.021993
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1839.1291050691
Atomization energy at 298.15 K (kcal/mol): -1851.036088344
Atomization enthalpy at 298.15 K (kcal/mol): -1861.704996362
Atomization free energy at 298.15 K (kcal/mol): -1709.61061996