Molecule SMILES: OCC12CC1C1OCC21
Rotational constants A, B, C (GHz): 3.32904, 1.28081, 1.12917
Dipole moment mu (Debye): 0.9488
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1125.7268
Zero-point vibrational energy (Hartree): 0.159842
Internal energy at 0 K (Hartree): -422.954907
Internal energy at 298.15 K (Hartree): -422.947024
Enthalpy at 298.15 K (Hartree): -422.94608
Free energy at 298.15 K (Hartree): -422.987442
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1817.0244730351
Atomization energy at 298.15 K (kcal/mol): -1828.9647142871
Atomization enthalpy at 298.15 K (kcal/mol): -1839.633622305
Atomization free energy at 298.15 K (kcal/mol): -1687.9295565011