Molecule SMILES: C#Cc1ccc([nH]1)C#N
Rotational constants A, B, C (GHz): 5.18017, 0.96055, 0.8103
Dipole moment mu (Debye): 3.925
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1298.6251
Zero-point vibrational energy (Hartree): 0.090454
Internal energy at 0 K (Hartree): -378.498302
Internal energy at 298.15 K (Hartree): -378.490662
Enthalpy at 298.15 K (Hartree): -378.489718
Free energy at 298.15 K (Hartree): -378.530564
Heat capacity at 298.15 K (cal/mol K): 28.565
Atomization energy at 0 K (kcal/mol): -1507.3293287561
Atomization energy at 298.15 K (kcal/mol): -1514.0907382311
Atomization enthalpy at 298.15 K (kcal/mol): -1521.201670219
Atomization free energy at 298.15 K (kcal/mol): -1418.0718210871