Molecule SMILES: CC1=CC(C=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.26669, 1.41661, 0.95005
Dipole moment mu (Debye): 2.9187
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1231.6812
Zero-point vibrational energy (Hartree): 0.13366
Internal energy at 0 K (Hartree): -421.873576
Internal energy at 298.15 K (Hartree): -421.86477
Enthalpy at 298.15 K (Hartree): -421.863826
Free energy at 298.15 K (Hartree): -421.907791
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1766.3311584701
Atomization energy at 298.15 K (kcal/mol): -1775.9151034271
Atomization enthalpy at 298.15 K (kcal/mol): -1785.3980194351
Atomization free energy at 298.15 K (kcal/mol): -1651.661418828