Molecule SMILES: Cn1nc(nn1)C#C
Rotational constants A, B, C (GHz): 7.33472, 1.38361, 1.17268
Dipole moment mu (Debye): 2.7665
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 955.6656
Zero-point vibrational energy (Hartree): 0.084064
Internal energy at 0 K (Hartree): -373.655548
Internal energy at 298.15 K (Hartree): -373.648506
Enthalpy at 298.15 K (Hartree): -373.647562
Free energy at 298.15 K (Hartree): -373.687095
Heat capacity at 298.15 K (cal/mol K): 24.677
Atomization energy at 0 K (kcal/mol): -1212.299697316
Atomization energy at 298.15 K (kcal/mol): -1218.545921902
Atomization enthalpy at 298.15 K (kcal/mol): -1225.064485394
Atomization free energy at 298.15 K (kcal/mol): -1131.104425279