Molecule SMILES: C1CC(=O)C(=C1)CC=O
Rotational constants A, B, C (GHz): 3.03906, 1.08501, 0.88094
Dipole moment mu (Debye): 4.0645
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1309.9675
Zero-point vibrational energy (Hartree): 0.134906
Internal energy at 0 K (Hartree): -421.879225
Internal energy at 298.15 K (Hartree): -421.870537
Enthalpy at 298.15 K (Hartree): -421.869593
Free energy at 298.15 K (Hartree): -421.914061
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1769.8759568111
Atomization energy at 298.15 K (kcal/mol): -1779.53394783
Atomization enthalpy at 298.15 K (kcal/mol): -1789.016863838
Atomization free energy at 298.15 K (kcal/mol): -1655.595900258