Molecule SMILES: [O-]N=C(CNC=[NH2+])C#N
Rotational constants A, B, C (GHz): 3.34019, 0.81849, 0.67243
Dipole moment mu (Debye): 8.957
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1570.2696
Zero-point vibrational energy (Hartree): 0.112054
Internal energy at 0 K (Hartree): -450.082145
Internal energy at 298.15 K (Hartree): -450.072787
Enthalpy at 298.15 K (Hartree): -450.071843
Free energy at 298.15 K (Hartree): -450.117221
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1439.126630564
Atomization energy at 298.15 K (kcal/mol): -1446.585202538
Atomization enthalpy at 298.15 K (kcal/mol): -1454.882126536
Atomization free energy at 298.15 K (kcal/mol): -1337.391733939