Molecule SMILES: CC#Cc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.68056, 0.98395, 0.78076
Dipole moment mu (Debye): 1.811
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1411.6654
Zero-point vibrational energy (Hartree): 0.113899
Internal energy at 0 K (Hartree): -412.975406
Internal energy at 298.15 K (Hartree): -412.966557
Enthalpy at 298.15 K (Hartree): -412.965613
Free energy at 298.15 K (Hartree): -413.01024
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1508.822800176
Atomization energy at 298.15 K (kcal/mol): -1516.6014017401
Atomization enthalpy at 298.15 K (kcal/mol): -1524.8983257381
Atomization free energy at 298.15 K (kcal/mol): -1407.1920700451