Molecule SMILES: OCC12CC1C(O)CO2
Rotational constants A, B, C (GHz): 3.91622, 1.09608, 0.9747
Dipole moment mu (Debye): 2.7882
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1231.401
Zero-point vibrational energy (Hartree): 0.159065
Internal energy at 0 K (Hartree): -460.137091
Internal energy at 298.15 K (Hartree): -460.128309
Enthalpy at 298.15 K (Hartree): -460.127365
Free energy at 298.15 K (Hartree): -460.170603
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1794.6707199281
Atomization energy at 298.15 K (kcal/mol): -1806.0462030801
Atomization enthalpy at 298.15 K (kcal/mol): -1816.715111098
Atomization free energy at 298.15 K (kcal/mol): -1665.9328560151