Molecule SMILES: CC1C=CC2(CO2)C1C
Rotational constants A, B, C (GHz): 2.9711, 1.36657, 1.09605
Dipole moment mu (Debye): 1.9142
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1182.5128
Zero-point vibrational energy (Hartree): 0.182255
Internal energy at 0 K (Hartree): -387.087655
Internal energy at 298.15 K (Hartree): -387.078903
Enthalpy at 298.15 K (Hartree): -387.077959
Free energy at 298.15 K (Hartree): -387.120838
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -2036.658270616
Atomization energy at 298.15 K (kcal/mol): -2049.8309395441
Atomization enthalpy at 298.15 K (kcal/mol): -2061.685839572
Atomization free energy at 298.15 K (kcal/mol): -1894.8550418141