Molecule SMILES: C#Cc1ncc(nn1)N
Rotational constants A, B, C (GHz): 6.06598, 1.06935, 0.90955
Dipole moment mu (Debye): 3.8737
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1189.9254
Zero-point vibrational energy (Hartree): 0.089443
Internal energy at 0 K (Hartree): -411.766716
Internal energy at 298.15 K (Hartree): -411.759114
Enthalpy at 298.15 K (Hartree): -411.75817
Free energy at 298.15 K (Hartree): -411.798722
Heat capacity at 298.15 K (cal/mol K): 28.804
Atomization energy at 0 K (kcal/mol): -1378.21056688
Atomization energy at 298.15 K (kcal/mol): -1384.994566679
Atomization enthalpy at 298.15 K (kcal/mol): -1392.105498667
Atomization free energy at 298.15 K (kcal/mol): -1288.176203069