Molecule SMILES: CC1C2(O)CC(=O)C12C
Rotational constants A, B, C (GHz): 1.90343, 1.47921, 1.44086
Dipole moment mu (Debye): 4.037
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1106.5596
Zero-point vibrational energy (Hartree): 0.156239
Internal energy at 0 K (Hartree): -423.02277
Internal energy at 298.15 K (Hartree): -423.013038
Enthalpy at 298.15 K (Hartree): -423.012094
Free energy at 298.15 K (Hartree): -423.057021
Heat capacity at 298.15 K (cal/mol K): 35.657
Atomization energy at 0 K (kcal/mol): -1859.6091163021
Atomization energy at 298.15 K (kcal/mol): -1870.389093413
Atomization enthalpy at 298.15 K (kcal/mol): -1881.058001431
Atomization free energy at 298.15 K (kcal/mol): -1731.5910052121