Molecule SMILES: C#Cc1cc(on1)C#C
Rotational constants A, B, C (GHz): 7.01592, 0.91132, 0.80655
Dipole moment mu (Debye): 2.9855
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1305.6024
Zero-point vibrational energy (Hartree): 0.075886
Internal energy at 0 K (Hartree): -398.275037
Internal energy at 298.15 K (Hartree): -398.267391
Enthalpy at 298.15 K (Hartree): -398.266447
Free energy at 298.15 K (Hartree): -398.307263
Heat capacity at 298.15 K (cal/mol K): 28.412
Atomization energy at 0 K (kcal/mol): -1379.499470366
Atomization energy at 298.15 K (kcal/mol): -1385.368562043
Atomization enthalpy at 298.15 K (kcal/mol): -1391.8864980261
Atomization free energy at 298.15 K (kcal/mol): -1296.956936506