Molecule SMILES: c1c([nH]c(n1)N)C#N
Rotational constants A, B, C (GHz): 6.77986, 1.34463, 1.12374
Dipole moment mu (Debye): 5.2236
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 962.1383
Zero-point vibrational energy (Hartree): 0.08689
Internal energy at 0 K (Hartree): -373.760273
Internal energy at 298.15 K (Hartree): -373.753457
Enthalpy at 298.15 K (Hartree): -373.752513
Free energy at 298.15 K (Hartree): -373.791185
Heat capacity at 298.15 K (cal/mol K): 25.102
Atomization energy at 0 K (kcal/mol): -1278.015577341
Atomization energy at 298.15 K (kcal/mol): -1284.403618961
Atomization enthalpy at 298.15 K (kcal/mol): -1290.922182453
Atomization free energy at 298.15 K (kcal/mol): -1196.421837089