Molecule SMILES: CC1CC1C(=O)C(C)=O
Rotational constants A, B, C (GHz): 3.06667, 1.03173, 0.92215
Dipole moment mu (Debye): 0.8695
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1360.23
Zero-point vibrational energy (Hartree): 0.156378
Internal energy at 0 K (Hartree): -423.056136
Internal energy at 298.15 K (Hartree): -423.046235
Enthalpy at 298.15 K (Hartree): -423.045291
Free energy at 298.15 K (Hartree): -423.091865
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -1880.5465815961
Atomization energy at 298.15 K (kcal/mol): -1891.2205096861
Atomization enthalpy at 298.15 K (kcal/mol): -1901.8894177041
Atomization free energy at 298.15 K (kcal/mol): -1753.455928808