Molecule SMILES: CCCCC(O)C#C
Rotational constants A, B, C (GHz): 5.42522, 0.77761, 0.70817
Dipole moment mu (Debye): 1.3229
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1614.2712
Zero-point vibrational energy (Hartree): 0.174102
Internal energy at 0 K (Hartree): -348.974399
Internal energy at 298.15 K (Hartree): -348.964301
Enthalpy at 298.15 K (Hartree): -348.963357
Free energy at 298.15 K (Hartree): -349.009772
Heat capacity at 298.15 K (cal/mol K): 35.952
Atomization energy at 0 K (kcal/mol): -1869.4371622601
Atomization energy at 298.15 K (kcal/mol): -1880.876023821
Atomization enthalpy at 298.15 K (kcal/mol): -1892.138555353
Atomization free energy at 298.15 K (kcal/mol): -1738.1352965731