Molecule SMILES: OCCC1COCC1O
Rotational constants A, B, C (GHz): 3.26999, 0.88358, 0.76225
Dipole moment mu (Debye): 1.2793
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1516.9715
Zero-point vibrational energy (Hartree): 0.18208
Internal energy at 0 K (Hartree): -461.352482
Internal energy at 298.15 K (Hartree): -461.342572
Enthalpy at 298.15 K (Hartree): -461.341628
Free energy at 298.15 K (Hartree): -461.38802
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -1929.4878910331
Atomization energy at 298.15 K (kcal/mol): -1941.932649521
Atomization enthalpy at 298.15 K (kcal/mol): -1953.787549549
Atomization free energy at 298.15 K (kcal/mol): -1788.6503985821