Molecule SMILES: OCC1CC2OC12
Rotational constants A, B, C (GHz): 6.16407, 1.89593, 1.70887
Dipole moment mu (Debye): 0.861
Isotropic polarizability alpha (Bohr^3): 56.45
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 745.5657
Zero-point vibrational energy (Hartree): 0.124842
Internal energy at 0 K (Hartree): -345.602645
Internal energy at 298.15 K (Hartree): -345.59596
Enthalpy at 298.15 K (Hartree): -345.595016
Free energy at 298.15 K (Hartree): -345.633338
Heat capacity at 298.15 K (cal/mol K): 24.599
Atomization energy at 0 K (kcal/mol): -1404.015619487
Atomization energy at 298.15 K (kcal/mol): -1413.152150527
Atomization enthalpy at 298.15 K (kcal/mol): -1421.450329543
Atomization free energy at 298.15 K (kcal/mol): -1305.390029957