Molecule SMILES: c1c(nnc(n1)C#N)N
Rotational constants A, B, C (GHz): 6.04524, 1.07476, 0.91276
Dipole moment mu (Debye): 8.0041
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1159.7416
Zero-point vibrational energy (Hartree): 0.07897
Internal energy at 0 K (Hartree): -427.869619
Internal energy at 298.15 K (Hartree): -427.862287
Enthalpy at 298.15 K (Hartree): -427.861343
Free energy at 298.15 K (Hartree): -427.901514
Heat capacity at 298.15 K (cal/mol K): 26.909
Atomization energy at 0 K (kcal/mol): -1294.178954163
Atomization energy at 298.15 K (kcal/mol): -1300.243201139
Atomization enthalpy at 298.15 K (kcal/mol): -1306.761137122
Atomization free energy at 298.15 K (kcal/mol): -1210.45231082