Molecule SMILES: CNc1cc(c[nH]1)C#N
Rotational constants A, B, C (GHz): 5.35728, 0.86845, 0.78499
Dipole moment mu (Debye): 6.5855
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1418.3872
Zero-point vibrational energy (Hartree): 0.126428
Internal energy at 0 K (Hartree): -396.976444
Internal energy at 298.15 K (Hartree): -396.96793
Enthalpy at 298.15 K (Hartree): -396.966986
Free energy at 298.15 K (Hartree): -397.010364
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1658.0783258621
Atomization energy at 298.15 K (kcal/mol): -1666.9563231941
Atomization enthalpy at 298.15 K (kcal/mol): -1675.846243197
Atomization free energy at 298.15 K (kcal/mol): -1549.496678538