Molecule SMILES: CC1=CC(N)=NC(=[NH2+])[N-]1
Rotational constants A, B, C (GHz): 2.03317, 1.81584, 0.96583
Dipole moment mu (Debye): 2.186
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1191.3909
Zero-point vibrational energy (Hartree): 0.138129
Internal energy at 0 K (Hartree): -414.281222
Internal energy at 298.15 K (Hartree): -414.272628
Enthalpy at 298.15 K (Hartree): -414.271684
Free energy at 298.15 K (Hartree): -414.314216
Heat capacity at 298.15 K (cal/mol K): 32.981
Atomization energy at 0 K (kcal/mol): -1700.382472606
Atomization energy at 298.15 K (kcal/mol): -1710.098194453
Atomization enthalpy at 298.15 K (kcal/mol): -1719.581110461
Atomization free energy at 298.15 K (kcal/mol): -1584.226164143