Molecule SMILES: CNc1cc([nH]c1)C#N
Rotational constants A, B, C (GHz): 6.48896, 0.84862, 0.75575
Dipole moment mu (Debye): 5.185
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1441.812
Zero-point vibrational energy (Hartree): 0.126174
Internal energy at 0 K (Hartree): -396.974013
Internal energy at 298.15 K (Hartree): -396.9655
Enthalpy at 298.15 K (Hartree): -396.964556
Free energy at 298.15 K (Hartree): -397.007263
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1656.552851483
Atomization energy at 298.15 K (kcal/mol): -1665.4314763241
Atomization enthalpy at 298.15 K (kcal/mol): -1674.321396327
Atomization free energy at 298.15 K (kcal/mol): -1547.550773129