Molecule SMILES: c1c[nH]c(c1N)C#N
Rotational constants A, B, C (GHz): 3.53493, 1.97462, 1.2686
Dipole moment mu (Debye): 4.3809
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 880.7399
Zero-point vibrational energy (Hartree): 0.098233
Internal energy at 0 K (Hartree): -357.696467
Internal energy at 298.15 K (Hartree): -357.689385
Enthalpy at 298.15 K (Hartree): -357.688441
Free energy at 298.15 K (Hartree): -357.727581
Heat capacity at 298.15 K (cal/mol K): 26.569
Atomization energy at 0 K (kcal/mol): -1386.580909431
Atomization energy at 298.15 K (kcal/mol): -1393.69121391
Atomization enthalpy at 298.15 K (kcal/mol): -1400.802773407
Atomization free energy at 298.15 K (kcal/mol): -1298.73655203