Molecule SMILES: OCC1OC11COC1=O
Rotational constants A, B, C (GHz): 3.91436, 0.96917, 0.86707
Dipole moment mu (Debye): 3.446
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1294.163
Zero-point vibrational energy (Hartree): 0.111257
Internal energy at 0 K (Hartree): -494.885172
Internal energy at 298.15 K (Hartree): -494.876873
Enthalpy at 298.15 K (Hartree): -494.875929
Free energy at 298.15 K (Hartree): -494.918835
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1500.5986672221
Atomization energy at 298.15 K (kcal/mol): -1508.722398736
Atomization enthalpy at 298.15 K (kcal/mol): -1517.019322734
Atomization free energy at 298.15 K (kcal/mol): -1398.44145704