Molecule SMILES: O=CCCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.27065, 0.68589, 0.67743
Dipole moment mu (Debye): 1.5328
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1654.7812
Zero-point vibrational energy (Hartree): 0.157855
Internal energy at 0 K (Hartree): -422.958051
Internal energy at 298.15 K (Hartree): -422.949458
Enthalpy at 298.15 K (Hartree): -422.948514
Free energy at 298.15 K (Hartree): -422.992922
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1818.9973613311
Atomization energy at 298.15 K (kcal/mol): -1830.4920711931
Atomization enthalpy at 298.15 K (kcal/mol): -1841.160979211
Atomization free energy at 298.15 K (kcal/mol): -1691.3683058211