Molecule SMILES: CC#CC(C)C#CCO
Rotational constants A, B, C (GHz): 2.81272, 0.60823, 0.52108
Dipole moment mu (Debye): 1.5053
Isotropic polarizability alpha (Bohr^3): 90.33
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 2130.4312
Zero-point vibrational energy (Hartree): 0.155318
Internal energy at 0 K (Hartree): -385.828368
Internal energy at 298.15 K (Hartree): -385.816741
Enthalpy at 298.15 K (Hartree): -385.815797
Free energy at 298.15 K (Hartree): -385.869185
Heat capacity at 298.15 K (cal/mol K): 38.397
Atomization energy at 0 K (kcal/mol): -1874.2959644471
Atomization energy at 298.15 K (kcal/mol): -1883.8874395121
Atomization enthalpy at 298.15 K (kcal/mol): -1894.55634753
Atomization free energy at 298.15 K (kcal/mol): -1750.6541011231