Molecule SMILES: C#Cc1cnc(o1)C#C
Rotational constants A, B, C (GHz): 5.41736, 0.9995, 0.84382
Dipole moment mu (Debye): 1.2919
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1257.1461
Zero-point vibrational energy (Hartree): 0.076374
Internal energy at 0 K (Hartree): -398.313286
Internal energy at 298.15 K (Hartree): -398.305692
Enthalpy at 298.15 K (Hartree): -398.304747
Free energy at 298.15 K (Hartree): -398.345483
Heat capacity at 298.15 K (cal/mol K): 28.167
Atomization energy at 0 K (kcal/mol): -1403.501062107
Atomization energy at 298.15 K (kcal/mol): -1409.4027842521
Atomization enthalpy at 298.15 K (kcal/mol): -1415.920092726
Atomization free energy at 298.15 K (kcal/mol): -1320.940330486