Molecule SMILES: OC1C=CCCC1=O
Rotational constants A, B, C (GHz): 2.62675, 2.26969, 1.52553
Dipole moment mu (Debye): 4.0745
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 861.4006
Zero-point vibrational energy (Hartree): 0.131102
Internal energy at 0 K (Hartree): -383.763768
Internal energy at 298.15 K (Hartree): -383.756239
Enthalpy at 298.15 K (Hartree): -383.755295
Free energy at 298.15 K (Hartree): -383.795769
Heat capacity at 298.15 K (cal/mol K): 27.961
Atomization energy at 0 K (kcal/mol): -1601.2737011461
Atomization energy at 298.15 K (kcal/mol): -1610.7697948431
Atomization enthalpy at 298.15 K (kcal/mol): -1619.660342355
Atomization free energy at 298.15 K (kcal/mol): -1494.341774983