Molecule SMILES: C#CCn1cccc1
Rotational constants A, B, C (GHz): 5.34585, 1.30412, 1.24495
Dipole moment mu (Debye): 1.6363
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 995.5139
Zero-point vibrational energy (Hartree): 0.119384
Internal energy at 0 K (Hartree): -325.517427
Internal energy at 298.15 K (Hartree): -325.51007
Enthalpy at 298.15 K (Hartree): -325.509126
Free energy at 298.15 K (Hartree): -325.550064
Heat capacity at 298.15 K (cal/mol K): 27.317
Atomization energy at 0 K (kcal/mol): -1571.440040759
Atomization energy at 298.15 K (kcal/mol): -1580.156140769
Atomization enthalpy at 298.15 K (kcal/mol): -1588.453692276
Atomization free energy at 298.15 K (kcal/mol): -1471.7966316311