Molecule SMILES: OC1C=CCC1C=O
Rotational constants A, B, C (GHz): 3.14891, 1.96428, 1.41252
Dipole moment mu (Debye): 2.5409
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 882.4652
Zero-point vibrational energy (Hartree): 0.130408
Internal energy at 0 K (Hartree): -383.756148
Internal energy at 298.15 K (Hartree): -383.748573
Enthalpy at 298.15 K (Hartree): -383.747629
Free energy at 298.15 K (Hartree): -383.788552
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1596.4920825661
Atomization energy at 298.15 K (kcal/mol): -1605.9593108491
Atomization enthalpy at 298.15 K (kcal/mol): -1614.849858361
Atomization free energy at 298.15 K (kcal/mol): -1489.8130425301