Molecule SMILES: OCC12OC1C1C(O)C21
Rotational constants A, B, C (GHz): 3.46311, 1.21443, 1.145
Dipole moment mu (Debye): 3.1413
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1112.5848
Zero-point vibrational energy (Hartree): 0.134398
Internal energy at 0 K (Hartree): -458.865881
Internal energy at 298.15 K (Hartree): -458.857739
Enthalpy at 298.15 K (Hartree): -458.856795
Free energy at 298.15 K (Hartree): -458.898659
Heat capacity at 298.15 K (cal/mol K): 31.457
Atomization energy at 0 K (kcal/mol): -1624.8266239521
Atomization energy at 298.15 K (kcal/mol): -1634.826607376
Atomization enthalpy at 298.15 K (kcal/mol): -1644.309523384
Atomization free energy at 298.15 K (kcal/mol): -1508.999130205