Molecule SMILES: CC1(O)C2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.10819, 1.92377, 1.58019
Dipole moment mu (Debye): 2.2834
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 965.4008
Zero-point vibrational energy (Hartree): 0.158799
Internal energy at 0 K (Hartree): -460.137132
Internal energy at 298.15 K (Hartree): -460.128834
Enthalpy at 298.15 K (Hartree): -460.12789
Free energy at 298.15 K (Hartree): -460.169173
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1794.6964477971
Atomization energy at 298.15 K (kcal/mol): -1806.375645305
Atomization enthalpy at 298.15 K (kcal/mol): -1817.044553323
Atomization free energy at 298.15 K (kcal/mol): -1665.0355181451