Molecule SMILES: Cn1c(nc(n1)N)C#N
Rotational constants A, B, C (GHz): 3.2618, 1.32252, 0.94736
Dipole moment mu (Debye): 3.8149
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1156.486
Zero-point vibrational energy (Hartree): 0.102989
Internal energy at 0 K (Hartree): -429.089363
Internal energy at 298.15 K (Hartree): -429.081164
Enthalpy at 298.15 K (Hartree): -429.08022
Free energy at 298.15 K (Hartree): -429.122289
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1431.727671945
Atomization energy at 298.15 K (kcal/mol): -1439.024974106
Atomization enthalpy at 298.15 K (kcal/mol): -1446.728902099
Atomization free energy at 298.15 K (kcal/mol): -1335.277028609