Molecule SMILES: C#Cc1ncnnn1
Rotational constants A, B, C (GHz): 6.51098, 1.65656, 1.32057
Dipole moment mu (Debye): 3.0856
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.1052
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 823.9384
Zero-point vibrational energy (Hartree): 0.060159
Internal energy at 0 K (Hartree): -372.434386
Internal energy at 298.15 K (Hartree): -372.428141
Enthalpy at 298.15 K (Hartree): -372.427197
Free energy at 298.15 K (Hartree): -372.464952
Heat capacity at 298.15 K (cal/mol K): 22.178
Atomization energy at 0 K (kcal/mol): -1073.861171772
Atomization energy at 298.15 K (kcal/mol): -1078.830415543
Atomization enthalpy at 298.15 K (kcal/mol): -1084.162987025
Atomization free energy at 298.15 K (kcal/mol): -1005.421275178