Molecule SMILES: CC1(C)C2CC(=O)OC12
Rotational constants A, B, C (GHz): 3.55182, 1.20734, 1.17687
Dipole moment mu (Debye): 4.2131
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1138.8419
Zero-point vibrational energy (Hartree): 0.15888
Internal energy at 0 K (Hartree): -423.066775
Internal energy at 298.15 K (Hartree): -423.058308
Enthalpy at 298.15 K (Hartree): -423.057364
Free energy at 298.15 K (Hartree): -423.099581
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1887.2226498471
Atomization energy at 298.15 K (kcal/mol): -1898.7964258431
Atomization enthalpy at 298.15 K (kcal/mol): -1909.4653338611
Atomization free energy at 298.15 K (kcal/mol): -1758.2977882521