Molecule SMILES: C#Cc1cc(on1)C#N
Rotational constants A, B, C (GHz): 6.98271, 0.91305, 0.80747
Dipole moment mu (Debye): 4.1019
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1277.1058
Zero-point vibrational energy (Hartree): 0.065517
Internal energy at 0 K (Hartree): -414.373356
Internal energy at 298.15 K (Hartree): -414.366072
Enthalpy at 298.15 K (Hartree): -414.365127
Free energy at 298.15 K (Hartree): -414.40541
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1292.591356393
Atomization energy at 298.15 K (kcal/mol): -1297.798426075
Atomization enthalpy at 298.15 K (kcal/mol): -1303.722738544
Atomization free energy at 298.15 K (kcal/mol): -1216.3182649521