Molecule SMILES: OCC1OCCC11CO1
Rotational constants A, B, C (GHz): 2.45308, 1.43067, 1.04156
Dipole moment mu (Debye): 2.8412
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1170.7758
Zero-point vibrational energy (Hartree): 0.159478
Internal energy at 0 K (Hartree): -460.137105
Internal energy at 298.15 K (Hartree): -460.128652
Enthalpy at 298.15 K (Hartree): -460.127708
Free energy at 298.15 K (Hartree): -460.170872
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1794.6795050541
Atomization energy at 298.15 K (kcal/mol): -1806.261438667
Atomization enthalpy at 298.15 K (kcal/mol): -1816.930346685
Atomization free energy at 298.15 K (kcal/mol): -1666.101655936