Molecule SMILES: C#Cc1cc([nH]c1)C#C
Rotational constants A, B, C (GHz): 6.21332, 0.89822, 0.78477
Dipole moment mu (Debye): 2.2582
Isotropic polarizability alpha (Bohr^3): 92.29
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1363.0758
Zero-point vibrational energy (Hartree): 0.100481
Internal energy at 0 K (Hartree): -362.392513
Internal energy at 298.15 K (Hartree): -362.384412
Enthalpy at 298.15 K (Hartree): -362.383468
Free energy at 298.15 K (Hartree): -362.424962
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1589.5499504991
Atomization energy at 298.15 K (kcal/mol): -1596.9112585781
Atomization enthalpy at 298.15 K (kcal/mol): -1604.615186571
Atomization free energy at 298.15 K (kcal/mol): -1494.0324130461