Molecule SMILES: C#CC#Cc1cc[nH]n1
Rotational constants A, B, C (GHz): 9.41343, 0.68285, 0.63666
Dipole moment mu (Debye): 3.237
Isotropic polarizability alpha (Bohr^3): 94.91
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1630.1539
Zero-point vibrational energy (Hartree): 0.090216
Internal energy at 0 K (Hartree): -378.440048
Internal energy at 298.15 K (Hartree): -378.432336
Enthalpy at 298.15 K (Hartree): -378.431392
Free energy at 298.15 K (Hartree): -378.472727
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1470.77441947
Atomization energy at 298.15 K (kcal/mol): -1477.4906482971
Atomization enthalpy at 298.15 K (kcal/mol): -1484.601580285
Atomization free energy at 298.15 K (kcal/mol): -1381.7785830541