Molecule SMILES: [NH3+]CCC1=N[N-]C(O)=N1
Rotational constants A, B, C (GHz): 3.31261, 1.11047, 0.86159
Dipole moment mu (Debye): 5.5731
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1305.8442
Zero-point vibrational energy (Hartree): 0.138587
Internal energy at 0 K (Hartree): -451.347786
Internal energy at 298.15 K (Hartree): -451.339467
Enthalpy at 298.15 K (Hartree): -451.338523
Free energy at 298.15 K (Hartree): -451.380968
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1605.476128919
Atomization energy at 298.15 K (kcal/mol): -1615.3637882321
Atomization enthalpy at 298.15 K (kcal/mol): -1624.8467042401
Atomization free energy at 298.15 K (kcal/mol): -1489.1817684761