Molecule SMILES: CNc1cnc(o1)C#C
Rotational constants A, B, C (GHz): 3.76183, 1.09413, 0.85686
Dipole moment mu (Debye): 3.6866
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1294.945
Zero-point vibrational energy (Hartree): 0.112138
Internal energy at 0 K (Hartree): -416.79783
Internal energy at 298.15 K (Hartree): -416.789257
Enthalpy at 298.15 K (Hartree): -416.788313
Free energy at 298.15 K (Hartree): -416.831537
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1558.267371831
Atomization energy at 298.15 K (kcal/mol): -1566.2197933881
Atomization enthalpy at 298.15 K (kcal/mol): -1574.516717386
Atomization free energy at 298.15 K (kcal/mol): -1456.289629223