Molecule SMILES: C1OC2COC1C1OC21
Rotational constants A, B, C (GHz): 2.59836, 1.99958, 1.95257
Dipole moment mu (Debye): 1.485
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 830.6647
Zero-point vibrational energy (Hartree): 0.138923
Internal energy at 0 K (Hartree): -458.931348
Internal energy at 298.15 K (Hartree): -458.925055
Enthalpy at 298.15 K (Hartree): -458.924111
Free energy at 298.15 K (Hartree): -458.961692
Heat capacity at 298.15 K (cal/mol K): 26.118
Atomization energy at 0 K (kcal/mol): -1665.9077556551
Atomization energy at 298.15 K (kcal/mol): -1677.06800322
Atomization enthalpy at 298.15 K (kcal/mol): -1686.550919228
Atomization free energy at 298.15 K (kcal/mol): -1548.552905002