Molecule SMILES: C1C2OC3C1OC23
Rotational constants A, B, C (GHz): 5.03366, 3.65976, 3.17342
Dipole moment mu (Debye): 0.28
Isotropic polarizability alpha (Bohr^3): 51.68
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 497.444
Zero-point vibrational energy (Hartree): 0.103936
Internal energy at 0 K (Hartree): -344.393241
Internal energy at 298.15 K (Hartree): -344.388768
Enthalpy at 298.15 K (Hartree): -344.387823
Free energy at 298.15 K (Hartree): -344.421219
Heat capacity at 298.15 K (cal/mol K): 18.624
Atomization energy at 0 K (kcal/mol): -1272.955344765
Atomization energy at 298.15 K (kcal/mol): -1281.702820225
Atomization enthalpy at 298.15 K (kcal/mol): -1288.814379722
Atomization free energy at 298.15 K (kcal/mol): -1185.997030072