Molecule SMILES: C#CC#Cc1cc[nH]c1
Rotational constants A, B, C (GHz): 9.06553, 0.66961, 0.62355
Dipole moment mu (Debye): 3.7118
Isotropic polarizability alpha (Bohr^3): 100.31
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1675.9153
Zero-point vibrational energy (Hartree): 0.101507
Internal energy at 0 K (Hartree): -362.401915
Internal energy at 298.15 K (Hartree): -362.393917
Enthalpy at 298.15 K (Hartree): -362.392973
Free energy at 298.15 K (Hartree): -362.434749
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1595.449790117
Atomization energy at 298.15 K (kcal/mol): -1602.8757316231
Atomization enthalpy at 298.15 K (kcal/mol): -1610.579659616
Atomization free energy at 298.15 K (kcal/mol): -1500.1738436291