Molecule SMILES: C#Cc1ncnc(n1)N
Rotational constants A, B, C (GHz): 3.77172, 1.29872, 0.96607
Dipole moment mu (Debye): 2.4318
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1124.4129
Zero-point vibrational energy (Hartree): 0.090541
Internal energy at 0 K (Hartree): -411.821118
Internal energy at 298.15 K (Hartree): -411.813233
Enthalpy at 298.15 K (Hartree): -411.812289
Free energy at 298.15 K (Hartree): -411.853968
Heat capacity at 298.15 K (cal/mol K): 28.417
Atomization energy at 0 K (kcal/mol): -1412.348311498
Atomization energy at 298.15 K (kcal/mol): -1418.95472625
Atomization enthalpy at 298.15 K (kcal/mol): -1426.065658238
Atomization free energy at 298.15 K (kcal/mol): -1322.843565283