Molecule SMILES: c1coc2c1COC2
Rotational constants A, B, C (GHz): 4.95607, 2.02513, 1.46413
Dipole moment mu (Debye): 1.4358
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 800.1599
Zero-point vibrational energy (Hartree): 0.109712
Internal energy at 0 K (Hartree): -382.550085
Internal energy at 298.15 K (Hartree): -382.544008
Enthalpy at 298.15 K (Hartree): -382.543064
Free energy at 298.15 K (Hartree): -382.580479
Heat capacity at 298.15 K (cal/mol K): 22.819
Atomization energy at 0 K (kcal/mol): -1467.5283154131
Atomization energy at 298.15 K (kcal/mol): -1476.15844669
Atomization enthalpy at 298.15 K (kcal/mol): -1483.863002192
Atomization free energy at 298.15 K (kcal/mol): -1372.958944059