Molecule SMILES: Cn1c(nc(n1)N)C#C
Rotational constants A, B, C (GHz): 3.24403, 1.3173, 0.94327
Dipole moment mu (Debye): 2.1279
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1183.9348
Zero-point vibrational energy (Hartree): 0.113382
Internal energy at 0 K (Hartree): -412.9878
Internal energy at 298.15 K (Hartree): -412.979244
Enthalpy at 298.15 K (Hartree): -412.9783
Free energy at 298.15 K (Hartree): -413.020917
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1516.600146722
Atomization energy at 298.15 K (kcal/mol): -1524.562608423
Atomization enthalpy at 298.15 K (kcal/mol): -1532.859532421
Atomization free energy at 298.15 K (kcal/mol): -1413.891983638