Molecule SMILES: C1OC11CC2OCC12
Rotational constants A, B, C (GHz): 4.52326, 1.78087, 1.55622
Dipole moment mu (Debye): 0.7022
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 834.7654
Zero-point vibrational energy (Hartree): 0.130603
Internal energy at 0 K (Hartree): -383.675965
Internal energy at 298.15 K (Hartree): -383.669377
Enthalpy at 298.15 K (Hartree): -383.668432
Free energy at 298.15 K (Hartree): -383.706837
Heat capacity at 298.15 K (cal/mol K): 25.453
Atomization energy at 0 K (kcal/mol): -1546.1765284191
Atomization energy at 298.15 K (kcal/mol): -1556.263108085
Atomization enthalpy at 298.15 K (kcal/mol): -1565.153028088
Atomization free energy at 298.15 K (kcal/mol): -1438.536144595