Molecule SMILES: OC1CCCC=CC1=O
Rotational constants A, B, C (GHz): 2.4443, 1.51721, 0.98291
Dipole moment mu (Debye): 3.9337
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1191.8338
Zero-point vibrational energy (Hartree): 0.160829
Internal energy at 0 K (Hartree): -423.060298
Internal energy at 298.15 K (Hartree): -423.052157
Enthalpy at 298.15 K (Hartree): -423.051213
Free energy at 298.15 K (Hartree): -423.093105
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1883.1582740541
Atomization energy at 298.15 K (kcal/mol): -1894.9366179841
Atomization enthalpy at 298.15 K (kcal/mol): -1905.605526002
Atomization free energy at 298.15 K (kcal/mol): -1754.234039968