Molecule SMILES: O=CC1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.08782, 1.82492, 1.02703
Dipole moment mu (Debye): 4.276
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.1126
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1065.9932
Zero-point vibrational energy (Hartree): 0.087729
Internal energy at 0 K (Hartree): -456.612545
Internal energy at 298.15 K (Hartree): -456.604678
Enthalpy at 298.15 K (Hartree): -456.603734
Free energy at 298.15 K (Hartree): -456.646395
Heat capacity at 298.15 K (cal/mol K): 27.373
Atomization energy at 0 K (kcal/mol): -1466.5412437561
Atomization energy at 298.15 K (kcal/mol): -1473.159581179
Atomization enthalpy at 298.15 K (kcal/mol): -1480.270513167
Atomization free energy at 298.15 K (kcal/mol): -1378.128363201