Molecule SMILES: CC#Cc1ccon1
Rotational constants A, B, C (GHz): 9.13471, 1.00251, 0.90849
Dipole moment mu (Debye): 3.0951
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1217.5867
Zero-point vibrational energy (Hartree): 0.095322
Internal energy at 0 K (Hartree): -361.435477
Internal energy at 298.15 K (Hartree): -361.428064
Enthalpy at 298.15 K (Hartree): -361.42712
Free energy at 298.15 K (Hartree): -361.46876
Heat capacity at 298.15 K (cal/mol K): 25.449
Atomization energy at 0 K (kcal/mol): -1383.68244536
Atomization energy at 298.15 K (kcal/mol): -1390.585671869
Atomization enthalpy at 298.15 K (kcal/mol): -1397.697231366
Atomization free energy at 298.15 K (kcal/mol): -1297.559345146