Molecule SMILES: CC1=CC2(CO2)C(O)C1
Rotational constants A, B, C (GHz): 2.88073, 1.35092, 1.01585
Dipole moment mu (Debye): 2.3808
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1202.7577
Zero-point vibrational energy (Hartree): 0.15865
Internal energy at 0 K (Hartree): -423.025027
Internal energy at 298.15 K (Hartree): -423.016491
Enthalpy at 298.15 K (Hartree): -423.015547
Free energy at 298.15 K (Hartree): -423.058
Heat capacity at 298.15 K (cal/mol K): 33.022
Atomization energy at 0 K (kcal/mol): -1861.0254041151
Atomization energy at 298.15 K (kcal/mol): -1872.55588199
Atomization enthalpy at 298.15 K (kcal/mol): -1883.2247900081
Atomization free energy at 298.15 K (kcal/mol): -1732.2053365231