Molecule SMILES: CC([NH3+])C1=N[N-]C(O)=N1
Rotational constants A, B, C (GHz): 3.87384, 1.08099, 0.8711
Dipole moment mu (Debye): 4.4103
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1295.0641
Zero-point vibrational energy (Hartree): 0.13828
Internal energy at 0 K (Hartree): -451.35698
Internal energy at 298.15 K (Hartree): -451.348408
Enthalpy at 298.15 K (Hartree): -451.347464
Free energy at 298.15 K (Hartree): -451.390295
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -1611.245446665
Atomization energy at 298.15 K (kcal/mol): -1620.9743462011
Atomization enthalpy at 298.15 K (kcal/mol): -1630.4572622091
Atomization free energy at 298.15 K (kcal/mol): -1495.0345449191