Molecule SMILES: c1c(c(n[nH]1)N)C#N
Rotational constants A, B, C (GHz): 3.74273, 1.93516, 1.27704
Dipole moment mu (Debye): 4.1979
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 859.5566
Zero-point vibrational energy (Hartree): 0.086986
Internal energy at 0 K (Hartree): -373.742768
Internal energy at 298.15 K (Hartree): -373.736
Enthalpy at 298.15 K (Hartree): -373.735056
Free energy at 298.15 K (Hartree): -373.773642
Heat capacity at 298.15 K (cal/mol K): 25.171
Atomization energy at 0 K (kcal/mol): -1267.031032296
Atomization energy at 298.15 K (kcal/mol): -1273.449194348
Atomization enthalpy at 298.15 K (kcal/mol): -1279.96775784
Atomization free energy at 298.15 K (kcal/mol): -1185.413446702