Molecule SMILES: C#Cc1cnccn1
Rotational constants A, B, C (GHz): 6.05518, 1.60913, 1.27129
Dipole moment mu (Debye): 0.0381
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 877.5856
Zero-point vibrational energy (Hartree): 0.085425
Internal energy at 0 K (Hartree): -340.395788
Internal energy at 298.15 K (Hartree): -340.389546
Enthalpy at 298.15 K (Hartree): -340.388602
Free energy at 298.15 K (Hartree): -340.426167
Heat capacity at 298.15 K (cal/mol K): 23.373
Atomization energy at 0 K (kcal/mol): -1346.848922078
Atomization energy at 298.15 K (kcal/mol): -1353.598408882
Atomization enthalpy at 298.15 K (kcal/mol): -1360.116972374
Atomization free energy at 298.15 K (kcal/mol): -1265.536933367