Molecule SMILES: NC1=C(C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.5848, 1.47472, 0.96396
Dipole moment mu (Debye): 14.5266
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1168.9128
Zero-point vibrational energy (Hartree): 0.138466
Internal energy at 0 K (Hartree): -455.127295
Internal energy at 298.15 K (Hartree): -455.119038
Enthalpy at 298.15 K (Hartree): -455.118094
Free energy at 298.15 K (Hartree): -455.160469
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1627.9911518391
Atomization energy at 298.15 K (kcal/mol): -1637.9183442191
Atomization enthalpy at 298.15 K (kcal/mol): -1647.401260227
Atomization free energy at 298.15 K (kcal/mol): -1512.05196149