Molecule SMILES: c1c(nc([nH]1)C#N)N
Rotational constants A, B, C (GHz): 6.61592, 1.36743, 1.13472
Dipole moment mu (Debye): 5.675
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 957.3647
Zero-point vibrational energy (Hartree): 0.086576
Internal energy at 0 K (Hartree): -373.752148
Internal energy at 298.15 K (Hartree): -373.745328
Enthalpy at 298.15 K (Hartree): -373.744383
Free energy at 298.15 K (Hartree): -373.783037
Heat capacity at 298.15 K (cal/mol K): 25.257
Atomization energy at 0 K (kcal/mol): -1272.917066716
Atomization energy at 298.15 K (kcal/mol): -1279.3025983
Atomization enthalpy at 298.15 K (kcal/mol): -1285.820534283
Atomization free energy at 298.15 K (kcal/mol): -1191.308893757