Molecule SMILES: OC1COC11C2COC12
Rotational constants A, B, C (GHz): 2.97596, 1.53383, 1.22638
Dipole moment mu (Debye): 1.8915
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1029.0562
Zero-point vibrational energy (Hartree): 0.134934
Internal energy at 0 K (Hartree): -458.874328
Internal energy at 298.15 K (Hartree): -458.866339
Enthalpy at 298.15 K (Hartree): -458.865395
Free energy at 298.15 K (Hartree): -458.907198
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1630.1271924751
Atomization energy at 298.15 K (kcal/mol): -1640.223184776
Atomization enthalpy at 298.15 K (kcal/mol): -1649.706100784
Atomization free energy at 298.15 K (kcal/mol): -1514.357429556