Molecule SMILES: OCC1C(O)C2OCC12
Rotational constants A, B, C (GHz): 2.75393, 1.43176, 1.20563
Dipole moment mu (Debye): 2.8711
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1081.287
Zero-point vibrational energy (Hartree): 0.160629
Internal energy at 0 K (Hartree): -460.115159
Internal energy at 298.15 K (Hartree): -460.107121
Enthalpy at 298.15 K (Hartree): -460.106176
Free energy at 298.15 K (Hartree): -460.14796
Heat capacity at 298.15 K (cal/mol K): 31.216
Atomization energy at 0 K (kcal/mol): -1780.9081925401
Atomization energy at 298.15 K (kcal/mol): -1792.750542388
Atomization enthalpy at 298.15 K (kcal/mol): -1803.418822897
Atomization free energy at 298.15 K (kcal/mol): -1651.7241697281