Molecule SMILES: CC1C(CO)C=CC1=O
Rotational constants A, B, C (GHz): 2.87511, 1.22518, 0.93219
Dipole moment mu (Debye): 3.4697
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1254.3812
Zero-point vibrational energy (Hartree): 0.159086
Internal energy at 0 K (Hartree): -423.057971
Internal energy at 298.15 K (Hartree): -423.048922
Enthalpy at 298.15 K (Hartree): -423.047978
Free energy at 298.15 K (Hartree): -423.09215
Heat capacity at 298.15 K (cal/mol K): 33.455
Atomization energy at 0 K (kcal/mol): -1881.6980606111
Atomization energy at 298.15 K (kcal/mol): -1892.906626369
Atomization enthalpy at 298.15 K (kcal/mol): -1903.575534387
Atomization free energy at 298.15 K (kcal/mol): -1753.634768873