Molecule SMILES: NC(=[NH2+])C1=CC=C([O-])N1
Rotational constants A, B, C (GHz): 4.00873, 1.07734, 0.85198
Dipole moment mu (Debye): 6.5927
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1468
Electronic spatial extent r2 (Bohr^2): 1280.2421
Zero-point vibrational energy (Hartree): 0.126266
Internal energy at 0 K (Hartree): -434.12012
Internal energy at 298.15 K (Hartree): -434.111653
Enthalpy at 298.15 K (Hartree): -434.110709
Free energy at 298.15 K (Hartree): -434.153152
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1611.560456183
Atomization energy at 298.15 K (kcal/mol): -1620.4673189291
Atomization enthalpy at 298.15 K (kcal/mol): -1629.357238932
Atomization free energy at 298.15 K (kcal/mol): -1502.165557195