Molecule SMILES: c1c(con1)C#N
Rotational constants A, B, C (GHz): 9.60222, 1.94542, 1.61768
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 50.85
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 667.9519
Zero-point vibrational energy (Hartree): 0.056798
Internal energy at 0 K (Hartree): -338.238743
Internal energy at 298.15 K (Hartree): -338.233551
Enthalpy at 298.15 K (Hartree): -338.232607
Free energy at 298.15 K (Hartree): -338.267872
Heat capacity at 298.15 K (cal/mol K): 18.222
Atomization energy at 0 K (kcal/mol): -1015.816589272
Atomization energy at 298.15 K (kcal/mol): -1020.558047276
Atomization enthalpy at 298.15 K (kcal/mol): -1025.298250262
Atomization free energy at 298.15 K (kcal/mol): -955.962270816