Molecule SMILES: Cc1nccc(n1)C#N
Rotational constants A, B, C (GHz): 3.51089, 1.26308, 0.93425
Dipole moment mu (Debye): 3.5276
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1175.8279
Zero-point vibrational energy (Hartree): 0.102286
Internal energy at 0 K (Hartree): -395.80292
Internal energy at 298.15 K (Hartree): -395.795166
Enthalpy at 298.15 K (Hartree): -395.794222
Free energy at 298.15 K (Hartree): -395.836373
Heat capacity at 298.15 K (cal/mol K): 27.477
Atomization energy at 0 K (kcal/mol): -1549.53307406
Atomization energy at 298.15 K (kcal/mol): -1557.110872744
Atomization enthalpy at 298.15 K (kcal/mol): -1564.814800737
Atomization free energy at 298.15 K (kcal/mol): -1454.029341805