Molecule SMILES: OC1C=CC2CC1C2=O
Rotational constants A, B, C (GHz): 2.32064, 1.83408, 1.49239
Dipole moment mu (Debye): 2.7795
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 951.4286
Zero-point vibrational energy (Hartree): 0.13733
Internal energy at 0 K (Hartree): -421.832388
Internal energy at 298.15 K (Hartree): -421.82503
Enthalpy at 298.15 K (Hartree): -421.824086
Free energy at 298.15 K (Hartree): -421.86402
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1740.4853177781
Atomization energy at 298.15 K (kcal/mol): -1750.9778957671
Atomization enthalpy at 298.15 K (kcal/mol): -1760.460811775
Atomization free energy at 298.15 K (kcal/mol): -1624.1947223891