Molecule SMILES: CC1=CC2C(C1)C2C#C
Rotational constants A, B, C (GHz): 2.4186, 1.53274, 1.2298
Dipole moment mu (Debye): 0.8604
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1110.2102
Zero-point vibrational energy (Hartree): 0.158773
Internal energy at 0 K (Hartree): -348.728116
Internal energy at 298.15 K (Hartree): -348.719668
Enthalpy at 298.15 K (Hartree): -348.718724
Free energy at 298.15 K (Hartree): -348.76088
Heat capacity at 298.15 K (cal/mol K): 33.108
Atomization energy at 0 K (kcal/mol): -1948.062784942
Atomization energy at 298.15 K (kcal/mol): -1959.6497386271
Atomization enthalpy at 298.15 K (kcal/mol): -1970.318646645
Atomization free energy at 298.15 K (kcal/mol): -1819.623615313