Molecule SMILES: CC1CC(=O)C1C(C)=O
Rotational constants A, B, C (GHz): 1.92841, 1.67871, 1.06157
Dipole moment mu (Debye): 2.2757
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1190.9814
Zero-point vibrational energy (Hartree): 0.156244
Internal energy at 0 K (Hartree): -423.06075
Internal energy at 298.15 K (Hartree): -423.051129
Enthalpy at 298.15 K (Hartree): -423.050185
Free energy at 298.15 K (Hartree): -423.095982
Heat capacity at 298.15 K (cal/mol K): 34.683
Atomization energy at 0 K (kcal/mol): -1883.4419081221
Atomization energy at 298.15 K (kcal/mol): -1894.291538732
Atomization enthalpy at 298.15 K (kcal/mol): -1904.96044675
Atomization free energy at 298.15 K (kcal/mol): -1756.039383361