Molecule SMILES: OCC1OC11CC2OC12
Rotational constants A, B, C (GHz): 4.56636, 0.93959, 0.93015
Dipole moment mu (Debye): 1.7955
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1285.4536
Zero-point vibrational energy (Hartree): 0.134346
Internal energy at 0 K (Hartree): -458.886118
Internal energy at 298.15 K (Hartree): -458.87795
Enthalpy at 298.15 K (Hartree): -458.877006
Free energy at 298.15 K (Hartree): -458.919364
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1637.5255235851
Atomization energy at 298.15 K (kcal/mol): -1647.509191775
Atomization enthalpy at 298.15 K (kcal/mol): -1656.992107783
Atomization free energy at 298.15 K (kcal/mol): -1521.99170405