Molecule SMILES: CNc1cnc([nH]1)C#C
Rotational constants A, B, C (GHz): 6.27903, 0.88687, 0.78194
Dipole moment mu (Debye): 4.5645
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1416.3642
Zero-point vibrational energy (Hartree): 0.124807
Internal energy at 0 K (Hartree): -396.926371
Internal energy at 298.15 K (Hartree): -396.917683
Enthalpy at 298.15 K (Hartree): -396.916739
Free energy at 298.15 K (Hartree): -396.959767
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1626.657067705
Atomization energy at 298.15 K (kcal/mol): -1635.425878471
Atomization enthalpy at 298.15 K (kcal/mol): -1644.315798474
Atomization free energy at 298.15 K (kcal/mol): -1517.746605665