Molecule SMILES: c1cnc([nH]1)C#CC#N
Rotational constants A, B, C (GHz): 9.31451, 0.69218, 0.6443
Dipole moment mu (Debye): 6.4407
Isotropic polarizability alpha (Bohr^3): 91.15
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1580.4737
Zero-point vibrational energy (Hartree): 0.080108
Internal energy at 0 K (Hartree): -394.55641
Internal energy at 298.15 K (Hartree): -394.549131
Enthalpy at 298.15 K (Hartree): -394.548187
Free energy at 298.15 K (Hartree): -394.588937
Heat capacity at 298.15 K (cal/mol K): 26.049
Atomization energy at 0 K (kcal/mol): -1395.188450384
Atomization energy at 298.15 K (kcal/mol): -1401.287210355
Atomization enthalpy at 298.15 K (kcal/mol): -1407.805146338
Atomization free energy at 298.15 K (kcal/mol): -1312.474606567