Molecule SMILES: c1c2c([nH]c1N)nco2
Rotational constants A, B, C (GHz): 5.34749, 1.29076, 1.04329
Dipole moment mu (Debye): 2.7957
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1059.9729
Zero-point vibrational energy (Hartree): 0.104298
Internal energy at 0 K (Hartree): -432.89833
Internal energy at 298.15 K (Hartree): -432.891251
Enthalpy at 298.15 K (Hartree): -432.890306
Free energy at 298.15 K (Hartree): -432.929696
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1472.727854987
Atomization energy at 298.15 K (kcal/mol): -1480.728594737
Atomization enthalpy at 298.15 K (kcal/mol): -1488.431895221
Atomization free energy at 298.15 K (kcal/mol): -1375.658487777