Molecule SMILES: C(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 8.96094, 1.34653, 1.31533
Dipole moment mu (Debye): 2.2964
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.354
Electronic spatial extent r2 (Bohr^2): 916.9499
Zero-point vibrational energy (Hartree): 0.124314
Internal energy at 0 K (Hartree): -345.603479
Internal energy at 298.15 K (Hartree): -345.596551
Enthalpy at 298.15 K (Hartree): -345.595606
Free energy at 298.15 K (Hartree): -345.635135
Heat capacity at 298.15 K (cal/mol K): 24.388
Atomization energy at 0 K (kcal/mol): -1404.538961993
Atomization energy at 298.15 K (kcal/mol): -1413.523008346
Atomization enthalpy at 298.15 K (kcal/mol): -1421.820559853
Atomization free energy at 298.15 K (kcal/mol): -1306.51766363