Molecule SMILES: Cn1c(nc(n1)C#C)N
Rotational constants A, B, C (GHz): 3.95863, 1.15348, 0.89959
Dipole moment mu (Debye): 4.0804
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1237.1257
Zero-point vibrational energy (Hartree): 0.113188
Internal energy at 0 K (Hartree): -412.984299
Internal energy at 298.15 K (Hartree): -412.975664
Enthalpy at 298.15 K (Hartree): -412.97472
Free energy at 298.15 K (Hartree): -413.017556
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1514.403237713
Atomization energy at 298.15 K (kcal/mol): -1522.316126203
Atomization enthalpy at 298.15 K (kcal/mol): -1530.613050201
Atomization free energy at 298.15 K (kcal/mol): -1411.782925889