Molecule SMILES: C1OC11COCC2OC12
Rotational constants A, B, C (GHz): 2.8589, 1.65134, 1.25312
Dipole moment mu (Debye): 0.9629
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1005.1179
Zero-point vibrational energy (Hartree): 0.136623
Internal energy at 0 K (Hartree): -458.916547
Internal energy at 298.15 K (Hartree): -458.909287
Enthalpy at 298.15 K (Hartree): -458.908343
Free energy at 298.15 K (Hartree): -458.948272
Heat capacity at 298.15 K (cal/mol K): 28.344
Atomization energy at 0 K (kcal/mol): -1656.6199949461
Atomization energy at 298.15 K (kcal/mol): -1667.173441308
Atomization enthalpy at 298.15 K (kcal/mol): -1676.656357316
Atomization free energy at 298.15 K (kcal/mol): -1540.131734222