Molecule SMILES: c1c(con1)C#CC#N
Rotational constants A, B, C (GHz): 9.59893, 0.66074, 0.61819
Dipole moment mu (Debye): 2.6085
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1607.9879
Zero-point vibrational energy (Hartree): 0.06692
Internal energy at 0 K (Hartree): -414.387557
Internal energy at 298.15 K (Hartree): -414.380405
Enthalpy at 298.15 K (Hartree): -414.379461
Free energy at 298.15 K (Hartree): -414.420061
Heat capacity at 298.15 K (cal/mol K): 25.15
Atomization energy at 0 K (kcal/mol): -1301.5026117021
Atomization energy at 298.15 K (kcal/mol): -1306.7925125721
Atomization enthalpy at 298.15 K (kcal/mol): -1312.71745255
Atomization free energy at 298.15 K (kcal/mol): -1225.511899311