Molecule SMILES: C1C2OC3CC1OC23
Rotational constants A, B, C (GHz): 3.40332, 2.78059, 2.51841
Dipole moment mu (Debye): 0.5932
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 656.4545
Zero-point vibrational energy (Hartree): 0.134586
Internal energy at 0 K (Hartree): -383.738317
Internal energy at 298.15 K (Hartree): -383.733198
Enthalpy at 298.15 K (Hartree): -383.732254
Free energy at 298.15 K (Hartree): -383.767221
Heat capacity at 298.15 K (cal/mol K): 22.136
Atomization energy at 0 K (kcal/mol): -1585.3029695871
Atomization energy at 298.15 K (kcal/mol): -1596.311359974
Atomization enthalpy at 298.15 K (kcal/mol): -1605.201907486
Atomization free energy at 298.15 K (kcal/mol): -1476.427648051