Molecule SMILES: [NH3+]CC1=C([O-])NN=N1
Rotational constants A, B, C (GHz): 3.75713, 1.9373, 1.31652
Dipole moment mu (Debye): 4.3705
Isotropic polarizability alpha (Bohr^3): 59.62
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 871.7362
Zero-point vibrational energy (Hartree): 0.110231
Internal energy at 0 K (Hartree): -412.033866
Internal energy at 298.15 K (Hartree): -412.026991
Enthalpy at 298.15 K (Hartree): -412.026047
Free energy at 298.15 K (Hartree): -412.06496
Heat capacity at 298.15 K (cal/mol K): 25.766
Atomization energy at 0 K (kcal/mol): -1312.679174501
Atomization energy at 298.15 K (kcal/mol): -1320.8066710691
Atomization enthalpy at 298.15 K (kcal/mol): -1328.5112265711
Atomization free energy at 298.15 K (kcal/mol): -1217.5726554431