Molecule SMILES: C(#N)c1c(non1)C#N
Rotational constants A, B, C (GHz): 2.0226, 1.96007, 0.99542
Dipole moment mu (Debye): 1.9744
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.3475
LUMO energy (Hartree): -0.1226
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1027.3935
Zero-point vibrational energy (Hartree): 0.042847
Internal energy at 0 K (Hartree): -446.487256
Internal energy at 298.15 K (Hartree): -446.48046
Enthalpy at 298.15 K (Hartree): -446.479516
Free energy at 298.15 K (Hartree): -446.519111
Heat capacity at 298.15 K (cal/mol K): 23.515
Atomization energy at 0 K (kcal/mol): -1066.856288805
Atomization energy at 298.15 K (kcal/mol): -1070.591222373
Atomization enthalpy at 298.15 K (kcal/mol): -1075.330170341
Atomization free energy at 298.15 K (kcal/mol): -1003.213071007