Molecule SMILES: c1cc2c(cco2)nc1
Rotational constants A, B, C (GHz): 3.97206, 1.72587, 1.20311
Dipole moment mu (Debye): 1.5348
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 943.1313
Zero-point vibrational energy (Hartree): 0.105485
Internal energy at 0 K (Hartree): -399.630344
Internal energy at 298.15 K (Hartree): -399.624563
Enthalpy at 298.15 K (Hartree): -399.623619
Free energy at 298.15 K (Hartree): -399.660357
Heat capacity at 298.15 K (cal/mol K): 23.674
Atomization energy at 0 K (kcal/mol): -1602.115190715
Atomization energy at 298.15 K (kcal/mol): -1610.9316921651
Atomization enthalpy at 298.15 K (kcal/mol): -1618.635620158
Atomization free energy at 298.15 K (kcal/mol): -1504.8130176661