Molecule SMILES: OC1C=CC2C1CC2=O
Rotational constants A, B, C (GHz): 3.75754, 1.25374, 1.06988
Dipole moment mu (Debye): 1.6583
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1109.7927
Zero-point vibrational energy (Hartree): 0.136296
Internal energy at 0 K (Hartree): -421.84133
Internal energy at 298.15 K (Hartree): -421.833666
Enthalpy at 298.15 K (Hartree): -421.832722
Free energy at 298.15 K (Hartree): -421.873725
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1746.0965032561
Atomization energy at 298.15 K (kcal/mol): -1756.397063491
Atomization enthalpy at 298.15 K (kcal/mol): -1765.879979499
Atomization free energy at 298.15 K (kcal/mol): -1630.284697234