Molecule SMILES: C#Cc1nccnn1
Rotational constants A, B, C (GHz): 6.18431, 1.66312, 1.31065
Dipole moment mu (Debye): 2.2628
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 845.1078
Zero-point vibrational energy (Hartree): 0.072759
Internal energy at 0 K (Hartree): -356.410498
Internal energy at 298.15 K (Hartree): -356.404288
Enthalpy at 298.15 K (Hartree): -356.403344
Free energy at 298.15 K (Hartree): -356.440909
Heat capacity at 298.15 K (cal/mol K): 22.763
Atomization energy at 0 K (kcal/mol): -1207.475408124
Atomization energy at 298.15 K (kcal/mol): -1213.3557949631
Atomization enthalpy at 298.15 K (kcal/mol): -1219.28136245
Atomization free energy at 298.15 K (kcal/mol): -1132.560873668