Molecule SMILES: OCC1OCC11COC1
Rotational constants A, B, C (GHz): 3.16321, 1.1118, 0.95495
Dipole moment mu (Debye): 1.4527
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1258.1634
Zero-point vibrational energy (Hartree): 0.158968
Internal energy at 0 K (Hartree): -460.107144
Internal energy at 298.15 K (Hartree): -460.098444
Enthalpy at 298.15 K (Hartree): -460.0975
Free energy at 298.15 K (Hartree): -460.141404
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1775.8787079051
Atomization energy at 298.15 K (kcal/mol): -1787.305646795
Atomization enthalpy at 298.15 K (kcal/mol): -1797.9745548131
Atomization free energy at 298.15 K (kcal/mol): -1647.610220724