Molecule SMILES: C#Cc1ccc([nH]1)C#C
Rotational constants A, B, C (GHz): 5.13991, 0.95993, 0.80886
Dipole moment mu (Debye): 1.1455
Isotropic polarizability alpha (Bohr^3): 96.32
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1328.3231
Zero-point vibrational energy (Hartree): 0.100442
Internal energy at 0 K (Hartree): -362.394305
Internal energy at 298.15 K (Hartree): -362.386215
Enthalpy at 298.15 K (Hartree): -362.385271
Free energy at 298.15 K (Hartree): -362.426774
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1590.674446627
Atomization energy at 298.15 K (kcal/mol): -1598.0426573051
Atomization enthalpy at 298.15 K (kcal/mol): -1605.746585298
Atomization free energy at 298.15 K (kcal/mol): -1495.1694593541