Molecule SMILES: C#CC#CC#CCO
Rotational constants A, B, C (GHz): 25.41956, 0.54905, 0.53925
Dipole moment mu (Debye): 2.0963
Isotropic polarizability alpha (Bohr^3): 98.18
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1903.8054
Zero-point vibrational energy (Hartree): 0.081251
Internal energy at 0 K (Hartree): -344.118376
Internal energy at 298.15 K (Hartree): -344.109747
Enthalpy at 298.15 K (Hartree): -344.108803
Free energy at 298.15 K (Hartree): -344.15186
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1333.645505209
Atomization energy at 298.15 K (kcal/mol): -1338.8977555391
Atomization enthalpy at 298.15 K (kcal/mol): -1345.416319031
Atomization free energy at 298.15 K (kcal/mol): -1254.642122109