Molecule SMILES: O=C1C2CCCCC1O2
Rotational constants A, B, C (GHz): 2.23205, 1.76219, 1.52471
Dipole moment mu (Debye): 1.7662
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 991.3772
Zero-point vibrational energy (Hartree): 0.16126
Internal energy at 0 K (Hartree): -423.043347
Internal energy at 298.15 K (Hartree): -423.035885
Enthalpy at 298.15 K (Hartree): -423.03494
Free energy at 298.15 K (Hartree): -423.075038
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1872.5213689951
Atomization energy at 298.15 K (kcal/mol): -1884.725791536
Atomization enthalpy at 298.15 K (kcal/mol): -1895.394072045
Atomization free energy at 298.15 K (kcal/mol): -1742.896834865