Molecule SMILES: c1c(ncnn1)C#N
Rotational constants A, B, C (GHz): 6.35422, 1.61177, 1.28566
Dipole moment mu (Debye): 1.1057
Isotropic polarizability alpha (Bohr^3): 61.26
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.1184
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 831.6792
Zero-point vibrational energy (Hartree): 0.062463
Internal energy at 0 K (Hartree): -372.511464
Internal energy at 298.15 K (Hartree): -372.50558
Enthalpy at 298.15 K (Hartree): -372.504636
Free energy at 298.15 K (Hartree): -372.541724
Heat capacity at 298.15 K (cal/mol K): 20.753
Atomization energy at 0 K (kcal/mol): -1122.228310474
Atomization energy at 298.15 K (kcal/mol): -1127.424084994
Atomization enthalpy at 298.15 K (kcal/mol): -1132.756656476
Atomization free energy at 298.15 K (kcal/mol): -1053.596396126