Molecule SMILES: C#Cc1cnc(nn1)N
Rotational constants A, B, C (GHz): 6.0449, 1.06906, 0.90857
Dipole moment mu (Debye): 2.6565
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1188.2676
Zero-point vibrational energy (Hartree): 0.089604
Internal energy at 0 K (Hartree): -411.776757
Internal energy at 298.15 K (Hartree): -411.76904
Enthalpy at 298.15 K (Hartree): -411.768096
Free energy at 298.15 K (Hartree): -411.808924
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1384.511384749
Atomization energy at 298.15 K (kcal/mol): -1391.223221013
Atomization enthalpy at 298.15 K (kcal/mol): -1398.334153001
Atomization free energy at 298.15 K (kcal/mol): -1294.578049887