Molecule SMILES: CC(C#N)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.20736, 1.19041, 0.98168
Dipole moment mu (Debye): 2.4763
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1214.1233
Zero-point vibrational energy (Hartree): 0.13747
Internal energy at 0 K (Hartree): -380.927126
Internal energy at 298.15 K (Hartree): -380.918646
Enthalpy at 298.15 K (Hartree): -380.917702
Free energy at 298.15 K (Hartree): -380.961109
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1775.735008344
Atomization energy at 298.15 K (kcal/mol): -1785.5235212351
Atomization enthalpy at 298.15 K (kcal/mol): -1795.006437243
Atomization free energy at 298.15 K (kcal/mol): -1660.8155201201