Molecule SMILES: C1OC11C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.47643, 1.71192, 1.68134
Dipole moment mu (Debye): 2.2648
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 846.1746
Zero-point vibrational energy (Hartree): 0.114122
Internal energy at 0 K (Hartree): -457.710342
Internal energy at 298.15 K (Hartree): -457.704349
Enthalpy at 298.15 K (Hartree): -457.703405
Free energy at 298.15 K (Hartree): -457.740608
Heat capacity at 298.15 K (cal/mol K): 24.761
Atomization energy at 0 K (kcal/mol): -1527.5671215151
Atomization energy at 298.15 K (kcal/mol): -1537.1385162921
Atomization enthalpy at 298.15 K (kcal/mol): -1545.43544029
Atomization free energy at 298.15 K (kcal/mol): -1423.534286932