Molecule SMILES: C#Cc1conc1C#C
Rotational constants A, B, C (GHz): 2.00149, 1.90546, 0.97615
Dipole moment mu (Debye): 2.5955
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1099.3349
Zero-point vibrational energy (Hartree): 0.076009
Internal energy at 0 K (Hartree): -398.274594
Internal energy at 298.15 K (Hartree): -398.26697
Enthalpy at 298.15 K (Hartree): -398.266026
Free energy at 298.15 K (Hartree): -398.306861
Heat capacity at 298.15 K (cal/mol K): 28.448
Atomization energy at 0 K (kcal/mol): -1379.221483879
Atomization energy at 298.15 K (kcal/mol): -1385.1043807541
Atomization enthalpy at 298.15 K (kcal/mol): -1391.622316737
Atomization free energy at 298.15 K (kcal/mol): -1296.7046778881