Molecule SMILES: Cc1coc2c1cco2
Rotational constants A, B, C (GHz): 3.427, 1.61003, 1.10289
Dipole moment mu (Debye): 1.6354
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1039.9727
Zero-point vibrational energy (Hartree): 0.114303
Internal energy at 0 K (Hartree): -420.656772
Internal energy at 298.15 K (Hartree): -420.649755
Enthalpy at 298.15 K (Hartree): -420.648811
Free energy at 298.15 K (Hartree): -420.688138
Heat capacity at 298.15 K (cal/mol K): 27.192
Atomization energy at 0 K (kcal/mol): -1630.6273171481
Atomization energy at 298.15 K (kcal/mol): -1639.5567702181
Atomization enthalpy at 298.15 K (kcal/mol): -1647.853694216
Atomization free energy at 298.15 K (kcal/mol): -1527.540766137