Molecule SMILES: C#Cc1cc(no1)C#N
Rotational constants A, B, C (GHz): 7.05821, 0.91209, 0.80771
Dipole moment mu (Debye): 5.2161
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1276.3016
Zero-point vibrational energy (Hartree): 0.065564
Internal energy at 0 K (Hartree): -414.375656
Internal energy at 298.15 K (Hartree): -414.368381
Enthalpy at 298.15 K (Hartree): -414.367437
Free energy at 298.15 K (Hartree): -414.407695
Heat capacity at 298.15 K (cal/mol K): 26.292
Atomization energy at 0 K (kcal/mol): -1294.034627093
Atomization energy at 298.15 K (kcal/mol): -1299.2473443561
Atomization enthalpy at 298.15 K (kcal/mol): -1305.172284334
Atomization free energy at 298.15 K (kcal/mol): -1217.7521230171