Molecule SMILES: C#CC#CCCCO
Rotational constants A, B, C (GHz): 10.4381, 0.57602, 0.5515
Dipole moment mu (Debye): 2.3039
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1899.8053
Zero-point vibrational energy (Hartree): 0.127766
Internal energy at 0 K (Hartree): -346.54694
Internal energy at 298.15 K (Hartree): -346.537516
Enthalpy at 298.15 K (Hartree): -346.536572
Free energy at 298.15 K (Hartree): -346.581748
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1601.888032457
Atomization energy at 298.15 K (kcal/mol): -1610.195624108
Atomization enthalpy at 298.15 K (kcal/mol): -1619.08617162
Atomization free energy at 298.15 K (kcal/mol): -1496.973547729