Molecule SMILES: CCc1cc(c[nH]1)C#C
Rotational constants A, B, C (GHz): 5.15306, 0.84794, 0.77163
Dipole moment mu (Debye): 3.0037
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1498.3161
Zero-point vibrational energy (Hartree): 0.147607
Internal energy at 0 K (Hartree): -364.830705
Internal energy at 298.15 K (Hartree): -364.821693
Enthalpy at 298.15 K (Hartree): -364.820749
Free energy at 298.15 K (Hartree): -364.864789
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1863.8341343991
Atomization energy at 298.15 K (kcal/mol): -1874.1779927551
Atomization enthalpy at 298.15 K (kcal/mol): -1884.253904768
Atomization free energy at 298.15 K (kcal/mol): -1742.6006506171