Molecule SMILES: Cc1ccnc(n1)C#N
Rotational constants A, B, C (GHz): 3.38961, 1.29615, 0.94307
Dipole moment mu (Debye): 6.3982
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1170.1904
Zero-point vibrational energy (Hartree): 0.102356
Internal energy at 0 K (Hartree): -395.801368
Internal energy at 298.15 K (Hartree): -395.793662
Enthalpy at 298.15 K (Hartree): -395.792717
Free energy at 298.15 K (Hartree): -395.834506
Heat capacity at 298.15 K (cal/mol K): 27.431
Atomization energy at 0 K (kcal/mol): -1548.559180092
Atomization energy at 298.15 K (kcal/mol): -1556.167099208
Atomization enthalpy at 298.15 K (kcal/mol): -1563.870399692
Atomization free energy at 298.15 K (kcal/mol): -1452.857782502