Molecule SMILES: C#Cc1c(con1)C#N
Rotational constants A, B, C (GHz): 1.99375, 1.9297, 0.9806
Dipole moment mu (Debye): 1.1787
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1073.8931
Zero-point vibrational energy (Hartree): 0.065787
Internal energy at 0 K (Hartree): -414.376942
Internal energy at 298.15 K (Hartree): -414.3697
Enthalpy at 298.15 K (Hartree): -414.368756
Free energy at 298.15 K (Hartree): -414.409042
Heat capacity at 298.15 K (cal/mol K): 26.237
Atomization energy at 0 K (kcal/mol): -1294.841603667
Atomization energy at 298.15 K (kcal/mol): -1300.075028727
Atomization enthalpy at 298.15 K (kcal/mol): -1305.999968705
Atomization free energy at 298.15 K (kcal/mol): -1218.59737764