Molecule SMILES: CC1C(C=O)C(C)C1=O
Rotational constants A, B, C (GHz): 1.97861, 1.53351, 1.00121
Dipole moment mu (Debye): 1.8829
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1222.9524
Zero-point vibrational energy (Hartree): 0.156066
Internal energy at 0 K (Hartree): -423.048333
Internal energy at 298.15 K (Hartree): -423.03846
Enthalpy at 298.15 K (Hartree): -423.037516
Free energy at 298.15 K (Hartree): -423.083749
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -1875.6501288691
Atomization energy at 298.15 K (kcal/mol): -1886.341627211
Atomization enthalpy at 298.15 K (kcal/mol): -1897.010535229
Atomization free energy at 298.15 K (kcal/mol): -1748.363065764