Molecule SMILES: CC12CCC3OC1C2O3
Rotational constants A, B, C (GHz): 2.85579, 1.81445, 1.5402
Dipole moment mu (Debye): 1.5799
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 946.0046
Zero-point vibrational energy (Hartree): 0.161448
Internal energy at 0 K (Hartree): -423.026849
Internal energy at 298.15 K (Hartree): -423.019631
Enthalpy at 298.15 K (Hartree): -423.018687
Free energy at 298.15 K (Hartree): -423.058191
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1862.1687255131
Atomization energy at 298.15 K (kcal/mol): -1874.5262602501
Atomization enthalpy at 298.15 K (kcal/mol): -1885.195168268
Atomization free energy at 298.15 K (kcal/mol): -1732.3251907421