Molecule SMILES: C#CC#Cc1ccon1
Rotational constants A, B, C (GHz): 9.6662, 0.67956, 0.63492
Dipole moment mu (Debye): 2.9048
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1613.6496
Zero-point vibrational energy (Hartree): 0.076987
Internal energy at 0 K (Hartree): -398.286415
Internal energy at 298.15 K (Hartree): -398.278879
Enthalpy at 298.15 K (Hartree): -398.277935
Free energy at 298.15 K (Hartree): -398.319039
Heat capacity at 298.15 K (cal/mol K): 27.449
Atomization energy at 0 K (kcal/mol): -1386.639267768
Atomization energy at 298.15 K (kcal/mol): -1392.5773854351
Atomization enthalpy at 298.15 K (kcal/mol): -1399.095321418
Atomization free energy at 298.15 K (kcal/mol): -1304.34648249