Molecule SMILES: OCC12OCC1C1OC21
Rotational constants A, B, C (GHz): 2.9205, 1.54881, 1.30492
Dipole moment mu (Debye): 2.8079
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1002.5033
Zero-point vibrational energy (Hartree): 0.135585
Internal energy at 0 K (Hartree): -458.878671
Internal energy at 298.15 K (Hartree): -458.871104
Enthalpy at 298.15 K (Hartree): -458.87016
Free energy at 298.15 K (Hartree): -458.91086
Heat capacity at 298.15 K (cal/mol K): 29.342
Atomization energy at 0 K (kcal/mol): -1632.8524640621
Atomization energy at 298.15 K (kcal/mol): -1643.213265161
Atomization enthalpy at 298.15 K (kcal/mol): -1652.696181169
Atomization free energy at 298.15 K (kcal/mol): -1516.655367514