Molecule SMILES: c1[nH]nc(n1)C#N
Rotational constants A, B, C (GHz): 9.81006, 2.07938, 1.71571
Dipole moment mu (Debye): 6.6881
Isotropic polarizability alpha (Bohr^3): 50.41
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 640.6215
Zero-point vibrational energy (Hartree): 0.058403
Internal energy at 0 K (Hartree): -334.447259
Internal energy at 298.15 K (Hartree): -334.442126
Enthalpy at 298.15 K (Hartree): -334.441182
Free energy at 298.15 K (Hartree): -334.476257
Heat capacity at 298.15 K (cal/mol K): 17.945
Atomization energy at 0 K (kcal/mol): -985.787146077
Atomization energy at 298.15 K (kcal/mol): -990.564999603
Atomization enthalpy at 298.15 K (kcal/mol): -995.305202589
Atomization free energy at 298.15 K (kcal/mol): -925.490433776