Molecule SMILES: CCC(=O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 4.19084, 0.8725, 0.77223
Dipole moment mu (Debye): 0.5389
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1526.5217
Zero-point vibrational energy (Hartree): 0.156815
Internal energy at 0 K (Hartree): -423.054699
Internal energy at 298.15 K (Hartree): -423.04486
Enthalpy at 298.15 K (Hartree): -423.043915
Free energy at 298.15 K (Hartree): -423.090891
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1879.6448511631
Atomization energy at 298.15 K (kcal/mol): -1890.357684811
Atomization enthalpy at 298.15 K (kcal/mol): -1901.0259653201
Atomization free energy at 298.15 K (kcal/mol): -1752.844735042