Molecule SMILES: CNc1c(con1)C#N
Rotational constants A, B, C (GHz): 2.25292, 1.5682, 0.93083
Dipole moment mu (Debye): 1.5846
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1174.318
Zero-point vibrational energy (Hartree): 0.101738
Internal energy at 0 K (Hartree): -432.873231
Internal energy at 298.15 K (Hartree): -432.864992
Enthalpy at 298.15 K (Hartree): -432.864047
Free energy at 298.15 K (Hartree): -432.906544
Heat capacity at 298.15 K (cal/mol K): 29.083
Atomization energy at 0 K (kcal/mol): -1456.978006596
Atomization energy at 298.15 K (kcal/mol): -1464.250835906
Atomization enthalpy at 298.15 K (kcal/mol): -1471.95413639
Atomization free energy at 298.15 K (kcal/mol): -1361.130399409