Molecule SMILES: Cc1cc(n(c1)C)C#N
Rotational constants A, B, C (GHz): 3.21646, 1.21244, 0.89044
Dipole moment mu (Debye): 4.5888
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1279.9307
Zero-point vibrational energy (Hartree): 0.136542
Internal energy at 0 K (Hartree): -380.93464
Internal energy at 298.15 K (Hartree): -380.925555
Enthalpy at 298.15 K (Hartree): -380.92461
Free energy at 298.15 K (Hartree): -380.969157
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1780.45011097
Atomization energy at 298.15 K (kcal/mol): -1789.858980916
Atomization enthalpy at 298.15 K (kcal/mol): -1799.341269415
Atomization free energy at 298.15 K (kcal/mol): -1665.865712552