Molecule SMILES: OC1C=CCCCC1=O
Rotational constants A, B, C (GHz): 2.06439, 1.70303, 1.32188
Dipole moment mu (Debye): 3.4252
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1064.4017
Zero-point vibrational energy (Hartree): 0.160212
Internal energy at 0 K (Hartree): -423.047778
Internal energy at 298.15 K (Hartree): -423.039297
Enthalpy at 298.15 K (Hartree): -423.038353
Free energy at 298.15 K (Hartree): -423.080647
Heat capacity at 298.15 K (cal/mol K): 32.567
Atomization energy at 0 K (kcal/mol): -1875.3018613741
Atomization energy at 298.15 K (kcal/mol): -1886.8668522441
Atomization enthalpy at 298.15 K (kcal/mol): -1897.535760262
Atomization free energy at 298.15 K (kcal/mol): -1746.4165328461