Molecule SMILES: Cc1ccnc(c1)C#N
Rotational constants A, B, C (GHz): 3.42172, 1.21946, 0.90409
Dipole moment mu (Debye): 6.11
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1224.4746
Zero-point vibrational energy (Hartree): 0.114388
Internal energy at 0 K (Hartree): -379.752203
Internal energy at 298.15 K (Hartree): -379.744374
Enthalpy at 298.15 K (Hartree): -379.743429
Free energy at 298.15 K (Hartree): -379.785566
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1666.311871451
Atomization energy at 298.15 K (kcal/mol): -1674.7317872131
Atomization enthalpy at 298.15 K (kcal/mol): -1683.028083702
Atomization free energy at 298.15 K (kcal/mol): -1564.3742894191