Molecule SMILES: c1c(nnnn1)C#N
Rotational constants A, B, C (GHz): 6.44755, 1.62643, 1.2988
Dipole moment mu (Debye): 2.3001
Isotropic polarizability alpha (Bohr^3): 57.66
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): -0.1366
HOMO-LUMO gap (Hartree): 0.1529
Electronic spatial extent r2 (Bohr^2): 811.6728
Zero-point vibrational energy (Hartree): 0.048552
Internal energy at 0 K (Hartree): -388.501028
Internal energy at 298.15 K (Hartree): -388.494972
Enthalpy at 298.15 K (Hartree): -388.494028
Free energy at 298.15 K (Hartree): -388.531571
Heat capacity at 298.15 K (cal/mol K): 20.81
Atomization energy at 0 K (kcal/mol): -967.075455206
Atomization energy at 298.15 K (kcal/mol): -971.274117925
Atomization enthalpy at 298.15 K (kcal/mol): -976.013693402
Atomization free energy at 298.15 K (kcal/mol): -904.998499872