Molecule SMILES: CC1C2C(CO)C2C1=O
Rotational constants A, B, C (GHz): 2.24079, 1.28675, 1.16661
Dipole moment mu (Debye): 2.704
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1184.2323
Zero-point vibrational energy (Hartree): 0.158223
Internal energy at 0 K (Hartree): -423.00909
Internal energy at 298.15 K (Hartree): -423.000016
Enthalpy at 298.15 K (Hartree): -422.999071
Free energy at 298.15 K (Hartree): -423.043155
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1851.0247931821
Atomization energy at 298.15 K (kcal/mol): -1862.2176712151
Atomization enthalpy at 298.15 K (kcal/mol): -1872.8859517241
Atomization free energy at 298.15 K (kcal/mol): -1722.8899654181