Molecule SMILES: CC1=CC(O)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.85244, 1.36968, 1.0373
Dipole moment mu (Debye): 2.49
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1189.2735
Zero-point vibrational energy (Hartree): 0.15853
Internal energy at 0 K (Hartree): -423.022735
Internal energy at 298.15 K (Hartree): -423.014196
Enthalpy at 298.15 K (Hartree): -423.013252
Free energy at 298.15 K (Hartree): -423.055627
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1859.5871534871
Atomization energy at 298.15 K (kcal/mol): -1871.1157488351
Atomization enthalpy at 298.15 K (kcal/mol): -1881.7846568531
Atomization free energy at 298.15 K (kcal/mol): -1730.716257666