Molecule SMILES: CNc1c(nco1)C#N
Rotational constants A, B, C (GHz): 2.39361, 1.54035, 0.94564
Dipole moment mu (Debye): 6.2034
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1162.4368
Zero-point vibrational energy (Hartree): 0.102082
Internal energy at 0 K (Hartree): -432.907915
Internal energy at 298.15 K (Hartree): -432.899669
Enthalpy at 298.15 K (Hartree): -432.898724
Free energy at 298.15 K (Hartree): -432.941491
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1478.742528752
Atomization energy at 298.15 K (kcal/mol): -1486.0109654991
Atomization enthalpy at 298.15 K (kcal/mol): -1493.714265983
Atomization free energy at 298.15 K (kcal/mol): -1383.059956432