Molecule SMILES: CC1=CC2(CO2)C(=O)C1
Rotational constants A, B, C (GHz): 2.92498, 1.37835, 1.01113
Dipole moment mu (Debye): 3.7698
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1175.434
Zero-point vibrational energy (Hartree): 0.134443
Internal energy at 0 K (Hartree): -421.841197
Internal energy at 298.15 K (Hartree): -421.832907
Enthalpy at 298.15 K (Hartree): -421.831963
Free energy at 298.15 K (Hartree): -421.874167
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1746.0130445591
Atomization energy at 298.15 K (kcal/mol): -1755.92078416
Atomization enthalpy at 298.15 K (kcal/mol): -1765.403700168
Atomization free energy at 298.15 K (kcal/mol): -1630.5620562121