Molecule SMILES: CC1OC2OC1CC2O
Rotational constants A, B, C (GHz): 3.11547, 1.40606, 1.33933
Dipole moment mu (Debye): 1.4207
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1044.3266
Zero-point vibrational energy (Hartree): 0.160658
Internal energy at 0 K (Hartree): -460.170559
Internal energy at 298.15 K (Hartree): -460.162782
Enthalpy at 298.15 K (Hartree): -460.161838
Free energy at 298.15 K (Hartree): -460.202585
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1815.6721911401
Atomization energy at 298.15 K (kcal/mol): -1827.678320837
Atomization enthalpy at 298.15 K (kcal/mol): -1838.347228855
Atomization free energy at 298.15 K (kcal/mol): -1686.001848853