Molecule SMILES: OC1C2C3CC1CC2O3
Rotational constants A, B, C (GHz): 2.965, 1.74011, 1.64101
Dipole moment mu (Debye): 2.4598
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 911.0503
Zero-point vibrational energy (Hartree): 0.162974
Internal energy at 0 K (Hartree): -423.026283
Internal energy at 298.15 K (Hartree): -423.019713
Enthalpy at 298.15 K (Hartree): -423.018769
Free energy at 298.15 K (Hartree): -423.056781
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1861.813555419
Atomization energy at 298.15 K (kcal/mol): -1874.5777159881
Atomization enthalpy at 298.15 K (kcal/mol): -1885.246624006
Atomization free energy at 298.15 K (kcal/mol): -1731.4404030521