Molecule SMILES: CNc1ccc(o1)C#N
Rotational constants A, B, C (GHz): 3.55944, 1.10269, 0.84846
Dipole moment mu (Debye): 6.5843
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1291.8201
Zero-point vibrational energy (Hartree): 0.113514
Internal energy at 0 K (Hartree): -416.847521
Internal energy at 298.15 K (Hartree): -416.839146
Enthalpy at 298.15 K (Hartree): -416.838202
Free energy at 298.15 K (Hartree): -416.880998
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1589.44892155
Atomization energy at 298.15 K (kcal/mol): -1597.5255898891
Atomization enthalpy at 298.15 K (kcal/mol): -1605.822513887
Atomization free energy at 298.15 K (kcal/mol): -1487.326851872