Molecule SMILES: Cc1ncc(cn1)C#N
Rotational constants A, B, C (GHz): 5.86816, 1.0253, 0.87751
Dipole moment mu (Debye): 2.9438
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1242.9892
Zero-point vibrational energy (Hartree): 0.10243
Internal energy at 0 K (Hartree): -395.806218
Internal energy at 298.15 K (Hartree): -395.798425
Enthalpy at 298.15 K (Hartree): -395.797481
Free energy at 298.15 K (Hartree): -395.840015
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1551.602598742
Atomization energy at 298.15 K (kcal/mol): -1559.1559245751
Atomization enthalpy at 298.15 K (kcal/mol): -1566.859852568
Atomization free energy at 298.15 K (kcal/mol): -1456.314729583