Molecule SMILES: C#Cc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 7.25433, 1.2934, 1.09995
Dipole moment mu (Debye): 3.9683
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1005.4811
Zero-point vibrational energy (Hartree): 0.096745
Internal energy at 0 K (Hartree): -357.628001
Internal energy at 298.15 K (Hartree): -357.620666
Enthalpy at 298.15 K (Hartree): -357.619722
Free energy at 298.15 K (Hartree): -357.659308
Heat capacity at 298.15 K (cal/mol K): 27.447
Atomization energy at 0 K (kcal/mol): -1343.617878237
Atomization energy at 298.15 K (kcal/mol): -1350.569422939
Atomization enthalpy at 298.15 K (kcal/mol): -1357.680982436
Atomization free energy at 298.15 K (kcal/mol): -1255.894630073