Molecule SMILES: NC1=NOC([O-])=C1C[NH3+]
Rotational constants A, B, C (GHz): 2.73569, 0.96327, 0.74467
Dipole moment mu (Debye): 8.7661
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 1493.5635
Zero-point vibrational energy (Hartree): 0.120718
Internal energy at 0 K (Hartree): -471.201988
Internal energy at 298.15 K (Hartree): -471.191287
Enthalpy at 298.15 K (Hartree): -471.190342
Free energy at 298.15 K (Hartree): -471.239492
Heat capacity at 298.15 K (cal/mol K): 36.465
Atomization energy at 0 K (kcal/mol): -1526.257510232
Atomization energy at 298.15 K (kcal/mol): -1533.761890363
Atomization enthalpy at 298.15 K (kcal/mol): -1542.651182857
Atomization free energy at 298.15 K (kcal/mol): -1419.41280782