Molecule SMILES: CCCCC(OC)C#C
Rotational constants A, B, C (GHz): 2.94547, 0.70177, 0.58776
Dipole moment mu (Debye): 0.785
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1961.8482
Zero-point vibrational energy (Hartree): 0.202151
Internal energy at 0 K (Hartree): -388.253889
Internal energy at 298.15 K (Hartree): -388.242433
Enthalpy at 298.15 K (Hartree): -388.241489
Free energy at 298.15 K (Hartree): -388.291371
Heat capacity at 298.15 K (cal/mol K): 40.412
Atomization energy at 0 K (kcal/mol): -2140.6289818081
Atomization energy at 298.15 K (kcal/mol): -2153.8819718881
Atomization enthalpy at 298.15 K (kcal/mol): -2166.922863926
Atomization free energy at 298.15 K (kcal/mol): -1988.1524524251