Molecule SMILES: c1conc1C#CC#N
Rotational constants A, B, C (GHz): 9.65462, 0.67682, 0.63248
Dipole moment mu (Debye): 5.4344
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1582.9177
Zero-point vibrational energy (Hartree): 0.066875
Internal energy at 0 K (Hartree): -414.383717
Internal energy at 298.15 K (Hartree): -414.376595
Enthalpy at 298.15 K (Hartree): -414.375651
Free energy at 298.15 K (Hartree): -414.416162
Heat capacity at 298.15 K (cal/mol K): 25.101
Atomization energy at 0 K (kcal/mol): -1299.092977142
Atomization energy at 298.15 K (kcal/mol): -1304.401703282
Atomization enthalpy at 298.15 K (kcal/mol): -1310.32664326
Atomization free energy at 298.15 K (kcal/mol): -1223.06524172