Molecule SMILES: Cc1ccncc1C#N
Rotational constants A, B, C (GHz): 2.89625, 1.5266, 1.00586
Dipole moment mu (Debye): 3.9099
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1108.6914
Zero-point vibrational energy (Hartree): 0.114651
Internal energy at 0 K (Hartree): -379.754796
Internal energy at 298.15 K (Hartree): -379.747035
Enthalpy at 298.15 K (Hartree): -379.746091
Free energy at 298.15 K (Hartree): -379.787585
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1667.939002288
Atomization energy at 298.15 K (kcal/mol): -1676.401588662
Atomization enthalpy at 298.15 K (kcal/mol): -1684.69851266
Atomization free energy at 298.15 K (kcal/mol): -1565.64123009