Molecule SMILES: OCC1COC11COC1
Rotational constants A, B, C (GHz): 2.91861, 1.15192, 0.96357
Dipole moment mu (Debye): 2.4633
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1254.9961
Zero-point vibrational energy (Hartree): 0.158342
Internal energy at 0 K (Hartree): -460.108594
Internal energy at 298.15 K (Hartree): -460.099646
Enthalpy at 298.15 K (Hartree): -460.098701
Free energy at 298.15 K (Hartree): -460.143204
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1776.7885959551
Atomization energy at 298.15 K (kcal/mol): -1788.059912613
Atomization enthalpy at 298.15 K (kcal/mol): -1798.728193122
Atomization free energy at 298.15 K (kcal/mol): -1648.739736924