Molecule SMILES: CC1CC(=O)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.91575, 1.33549, 0.96119
Dipole moment mu (Debye): 5.5664
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 1200.7115
Zero-point vibrational energy (Hartree): 0.135673
Internal energy at 0 K (Hartree): -421.873073
Internal energy at 298.15 K (Hartree): -421.864781
Enthalpy at 298.15 K (Hartree): -421.863836
Free energy at 298.15 K (Hartree): -421.906318
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1766.015521443
Atomization energy at 298.15 K (kcal/mol): -1775.922006026
Atomization enthalpy at 298.15 K (kcal/mol): -1785.404294525
Atomization free energy at 298.15 K (kcal/mol): -1650.737098071