Molecule SMILES: O=C1C=CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.58984, 1.81384, 1.20234
Dipole moment mu (Debye): 5.7947
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 993.9185
Zero-point vibrational energy (Hartree): 0.113706
Internal energy at 0 K (Hartree): -420.655225
Internal energy at 298.15 K (Hartree): -420.648064
Enthalpy at 298.15 K (Hartree): -420.64712
Free energy at 298.15 K (Hartree): -420.687115
Heat capacity at 298.15 K (cal/mol K): 27.544
Atomization energy at 0 K (kcal/mol): -1629.656560725
Atomization energy at 298.15 K (kcal/mol): -1638.495652499
Atomization enthalpy at 298.15 K (kcal/mol): -1646.792576497
Atomization free energy at 298.15 K (kcal/mol): -1526.89882443