Molecule SMILES: c1c(c([nH]n1)C#N)N
Rotational constants A, B, C (GHz): 3.57171, 1.98036, 1.27556
Dipole moment mu (Debye): 2.7811
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 861.4528
Zero-point vibrational energy (Hartree): 0.086755
Internal energy at 0 K (Hartree): -373.732636
Internal energy at 298.15 K (Hartree): -373.725747
Enthalpy at 298.15 K (Hartree): -373.724803
Free energy at 298.15 K (Hartree): -373.763669
Heat capacity at 298.15 K (cal/mol K): 25.283
Atomization energy at 0 K (kcal/mol): -1260.673111108
Atomization energy at 298.15 K (kcal/mol): -1267.015344571
Atomization enthalpy at 298.15 K (kcal/mol): -1273.533908063
Atomization free energy at 298.15 K (kcal/mol): -1179.155299445