Molecule SMILES: c1coc2c1cco2
Rotational constants A, B, C (GHz): 5.42357, 2.26857, 1.59952
Dipole moment mu (Debye): 1.289
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 721.1878
Zero-point vibrational energy (Hartree): 0.086649
Internal energy at 0 K (Hartree): -381.361684
Internal energy at 298.15 K (Hartree): -381.35637
Enthalpy at 298.15 K (Hartree): -381.355426
Free energy at 298.15 K (Hartree): -381.390932
Heat capacity at 298.15 K (cal/mol K): 21.154
Atomization energy at 0 K (kcal/mol): -1349.6476122181
Atomization energy at 298.15 K (kcal/mol): -1356.9794273741
Atomization enthalpy at 298.15 K (kcal/mol): -1363.497990866
Atomization free energy at 298.15 K (kcal/mol): -1267.7300773221