Molecule SMILES: C1C2OC3CC3OC12
Rotational constants A, B, C (GHz): 4.27597, 2.21138, 1.73154
Dipole moment mu (Debye): 1.4087
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 767.3337
Zero-point vibrational energy (Hartree): 0.131538
Internal energy at 0 K (Hartree): -383.688388
Internal energy at 298.15 K (Hartree): -383.682283
Enthalpy at 298.15 K (Hartree): -383.681339
Free energy at 298.15 K (Hartree): -383.718301
Heat capacity at 298.15 K (cal/mol K): 25.017
Atomization energy at 0 K (kcal/mol): -1553.972072726
Atomization energy at 298.15 K (kcal/mol): -1564.361739239
Atomization enthalpy at 298.15 K (kcal/mol): -1573.252286751
Atomization free energy at 298.15 K (kcal/mol): -1445.729907771