Molecule SMILES: c1c(c2c([nH]1)nco2)N
Rotational constants A, B, C (GHz): 3.36593, 1.69771, 1.13039
Dipole moment mu (Debye): 2.285
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 988.9647
Zero-point vibrational energy (Hartree): 0.104246
Internal energy at 0 K (Hartree): -432.893053
Internal energy at 298.15 K (Hartree): -432.885841
Enthalpy at 298.15 K (Hartree): -432.884897
Free energy at 298.15 K (Hartree): -432.924504
Heat capacity at 298.15 K (cal/mol K): 27.534
Atomization energy at 0 K (kcal/mol): -1469.416489994
Atomization energy at 298.15 K (kcal/mol): -1477.3337710471
Atomization enthalpy at 298.15 K (kcal/mol): -1485.03769904
Atomization free energy at 298.15 K (kcal/mol): -1372.400461049