Molecule SMILES: CC1CC2(O)C(C=O)C12
Rotational constants A, B, C (GHz): 1.87648, 1.59223, 1.01714
Dipole moment mu (Debye): 2.779
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1212.871
Zero-point vibrational energy (Hartree): 0.157359
Internal energy at 0 K (Hartree): -423.001228
Internal energy at 298.15 K (Hartree): -422.992153
Enthalpy at 298.15 K (Hartree): -422.991209
Free energy at 298.15 K (Hartree): -423.034919
Heat capacity at 298.15 K (cal/mol K): 34.139
Atomization energy at 0 K (kcal/mol): -1846.0913174241
Atomization energy at 298.15 K (kcal/mol): -1857.283567948
Atomization enthalpy at 298.15 K (kcal/mol): -1867.9524759661
Atomization free energy at 298.15 K (kcal/mol): -1717.721801294