Molecule SMILES: Cn1ncc(n1)C#N
Rotational constants A, B, C (GHz): 6.86383, 1.37477, 1.15377
Dipole moment mu (Debye): 4.7328
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 956.2069
Zero-point vibrational energy (Hartree): 0.085874
Internal energy at 0 K (Hartree): -373.722055
Internal energy at 298.15 K (Hartree): -373.715124
Enthalpy at 298.15 K (Hartree): -373.71418
Free energy at 298.15 K (Hartree): -373.75444
Heat capacity at 298.15 K (cal/mol K): 23.524
Atomization energy at 0 K (kcal/mol): -1254.033438379
Atomization energy at 298.15 K (kcal/mol): -1260.349316464
Atomization enthalpy at 298.15 K (kcal/mol): -1266.867879956
Atomization free energy at 298.15 K (kcal/mol): -1173.364018884