Molecule SMILES: C1CC23OC2COC3O1
Rotational constants A, B, C (GHz): 2.81773, 1.90269, 1.39606
Dipole moment mu (Debye): 2.7698
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 932.8839
Zero-point vibrational energy (Hartree): 0.137854
Internal energy at 0 K (Hartree): -458.948593
Internal energy at 298.15 K (Hartree): -458.941655
Enthalpy at 298.15 K (Hartree): -458.940711
Free energy at 298.15 K (Hartree): -458.980147
Heat capacity at 298.15 K (cal/mol K): 27.023
Atomization energy at 0 K (kcal/mol): -1676.7291483601
Atomization energy at 298.15 K (kcal/mol): -1687.4846526201
Atomization enthalpy at 298.15 K (kcal/mol): -1696.967568628
Atomization free energy at 298.15 K (kcal/mol): -1560.1335835971