Molecule SMILES: Cc1ccc(cn1)C#N
Rotational constants A, B, C (GHz): 5.67003, 1.00446, 0.85781
Dipole moment mu (Debye): 4.4402
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1281.9893
Zero-point vibrational energy (Hartree): 0.114456
Internal energy at 0 K (Hartree): -379.75624
Internal energy at 298.15 K (Hartree): -379.748428
Enthalpy at 298.15 K (Hartree): -379.747484
Free energy at 298.15 K (Hartree): -379.789287
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1668.845125284
Atomization energy at 298.15 K (kcal/mol): -1677.2757086991
Atomization enthalpy at 298.15 K (kcal/mol): -1685.572632697
Atomization free energy at 298.15 K (kcal/mol): -1566.709250408