Molecule SMILES: Cn1c2c(cco2)nn1
Rotational constants A, B, C (GHz): 3.49433, 1.7356, 1.16821
Dipole moment mu (Debye): 3.7957
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 975.4295
Zero-point vibrational energy (Hartree): 0.103236
Internal energy at 0 K (Hartree): -432.85411
Internal energy at 298.15 K (Hartree): -432.847212
Enthalpy at 298.15 K (Hartree): -432.846267
Free energy at 298.15 K (Hartree): -432.88568
Heat capacity at 298.15 K (cal/mol K): 25.699
Atomization energy at 0 K (kcal/mol): -1444.979407007
Atomization energy at 298.15 K (kcal/mol): -1453.093725886
Atomization enthalpy at 298.15 K (kcal/mol): -1460.79702637
Atomization free energy at 298.15 K (kcal/mol): -1348.038051633