Molecule SMILES: OCC1CCOCOC1
Rotational constants A, B, C (GHz): 2.88451, 1.12145, 0.8811
Dipole moment mu (Debye): 3.5308
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1340.2528
Zero-point vibrational energy (Hartree): 0.183701
Internal energy at 0 K (Hartree): -461.350278
Internal energy at 298.15 K (Hartree): -461.341202
Enthalpy at 298.15 K (Hartree): -461.340257
Free energy at 298.15 K (Hartree): -461.384375
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1928.1048611971
Atomization energy at 298.15 K (kcal/mol): -1941.0729621911
Atomization enthalpy at 298.15 K (kcal/mol): -1952.9272347101
Atomization free energy at 298.15 K (kcal/mol): -1786.363128277