Molecule SMILES: Cc1cc([nH]n1)C#N
Rotational constants A, B, C (GHz): 7.28669, 1.27642, 1.09353
Dipole moment mu (Debye): 2.6253
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1015.1372
Zero-point vibrational energy (Hartree): 0.097401
Internal energy at 0 K (Hartree): -357.688331
Internal energy at 298.15 K (Hartree): -357.681182
Enthalpy at 298.15 K (Hartree): -357.680238
Free energy at 298.15 K (Hartree): -357.720076
Heat capacity at 298.15 K (cal/mol K): 25.356
Atomization energy at 0 K (kcal/mol): -1381.475496207
Atomization energy at 298.15 K (kcal/mol): -1388.543757583
Atomization enthalpy at 298.15 K (kcal/mol): -1395.65531708
Atomization free energy at 298.15 K (kcal/mol): -1294.027096985