Molecule SMILES: Cc1cc(cnc1)C#N
Rotational constants A, B, C (GHz): 3.42461, 1.20483, 0.89622
Dipole moment mu (Debye): 4.3494
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1231.1518
Zero-point vibrational energy (Hartree): 0.11454
Internal energy at 0 K (Hartree): -379.753193
Internal energy at 298.15 K (Hartree): -379.745331
Enthalpy at 298.15 K (Hartree): -379.744387
Free energy at 298.15 K (Hartree): -379.786767
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1666.933105361
Atomization energy at 298.15 K (kcal/mol): -1675.3323133261
Atomization enthalpy at 298.15 K (kcal/mol): -1683.629237324
Atomization free energy at 298.15 K (kcal/mol): -1565.1279277281