Molecule SMILES: Cc1c([nH]cc1C#N)C
Rotational constants A, B, C (GHz): 3.2215, 1.25498, 0.91338
Dipole moment mu (Debye): 6.4589
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1241.2329
Zero-point vibrational energy (Hartree): 0.13646
Internal energy at 0 K (Hartree): -380.945594
Internal energy at 298.15 K (Hartree): -380.936386
Enthalpy at 298.15 K (Hartree): -380.935442
Free energy at 298.15 K (Hartree): -380.980582
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1787.3238445561
Atomization energy at 298.15 K (kcal/mol): -1796.6555308951
Atomization enthalpy at 298.15 K (kcal/mol): -1806.138446903
Atomization free energy at 298.15 K (kcal/mol): -1673.0350028771