Molecule SMILES: c1nc(nc(n1)N)C#N
Rotational constants A, B, C (GHz): 3.76854, 1.30394, 0.96874
Dipole moment mu (Debye): 5.66
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1097.4178
Zero-point vibrational energy (Hartree): 0.080412
Internal energy at 0 K (Hartree): -427.922255
Internal energy at 298.15 K (Hartree): -427.914965
Enthalpy at 298.15 K (Hartree): -427.914021
Free energy at 298.15 K (Hartree): -427.954205
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1327.208517887
Atomization energy at 298.15 K (kcal/mol): -1333.299120241
Atomization enthalpy at 298.15 K (kcal/mol): -1339.817056224
Atomization free energy at 298.15 K (kcal/mol): -1243.516387539