Molecule SMILES: OC1CCCC=C1C=O
Rotational constants A, B, C (GHz): 2.79569, 1.35553, 0.96602
Dipole moment mu (Debye): 3.9378
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1214.0667
Zero-point vibrational energy (Hartree): 0.160519
Internal energy at 0 K (Hartree): -423.063955
Internal energy at 298.15 K (Hartree): -423.055766
Enthalpy at 298.15 K (Hartree): -423.054822
Free energy at 298.15 K (Hartree): -423.096677
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1885.4530744671
Atomization energy at 298.15 K (kcal/mol): -1897.2012979651
Atomization enthalpy at 298.15 K (kcal/mol): -1907.870205983
Atomization free energy at 298.15 K (kcal/mol): -1756.4755021161