Molecule SMILES: OC1CC=CCCC1=O
Rotational constants A, B, C (GHz): 2.02143, 1.74761, 1.25136
Dipole moment mu (Debye): 1.4888
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1081.886
Zero-point vibrational energy (Hartree): 0.16005
Internal energy at 0 K (Hartree): -423.048445
Internal energy at 298.15 K (Hartree): -423.039834
Enthalpy at 298.15 K (Hartree): -423.03889
Free energy at 298.15 K (Hartree): -423.081972
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1875.7204098771
Atomization energy at 298.15 K (kcal/mol): -1887.2038245771
Atomization enthalpy at 298.15 K (kcal/mol): -1897.872732595
Atomization free energy at 298.15 K (kcal/mol): -1747.247982271