Molecule SMILES: OCC(O)C1OCCO1
Rotational constants A, B, C (GHz): 3.48079, 1.01047, 0.85423
Dipole moment mu (Debye): 2.4781
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1358.1792
Zero-point vibrational energy (Hartree): 0.158686
Internal energy at 0 K (Hartree): -497.284305
Internal energy at 298.15 K (Hartree): -497.27499
Enthalpy at 298.15 K (Hartree): -497.274046
Free energy at 298.15 K (Hartree): -497.319395
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1750.3729770911
Atomization energy at 298.15 K (kcal/mol): -1761.413370437
Atomization enthalpy at 298.15 K (kcal/mol): -1772.082278455
Atomization free energy at 298.15 K (kcal/mol): -1622.3692987081