Molecule SMILES: CC(C)C(C)C#CCO
Rotational constants A, B, C (GHz): 3.07871, 0.68923, 0.59402
Dipole moment mu (Debye): 1.1837
Isotropic polarizability alpha (Bohr^3): 92.17
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1947.4808
Zero-point vibrational energy (Hartree): 0.202324
Internal energy at 0 K (Hartree): -388.264896
Internal energy at 298.15 K (Hartree): -388.253096
Enthalpy at 298.15 K (Hartree): -388.252152
Free energy at 298.15 K (Hartree): -388.304226
Heat capacity at 298.15 K (cal/mol K): 41.416
Atomization energy at 0 K (kcal/mol): -2147.5359733711
Atomization energy at 298.15 K (kcal/mol): -2160.5731003551
Atomization enthalpy at 298.15 K (kcal/mol): -2173.613992393
Atomization free energy at 298.15 K (kcal/mol): -1996.2190806201