Molecule SMILES: C#CCC#CCCO
Rotational constants A, B, C (GHz): 5.17242, 0.70129, 0.62471
Dipole moment mu (Debye): 0.9317
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1705.5975
Zero-point vibrational energy (Hartree): 0.127428
Internal energy at 0 K (Hartree): -346.533394
Internal energy at 298.15 K (Hartree): -346.523718
Enthalpy at 298.15 K (Hartree): -346.522774
Free energy at 298.15 K (Hartree): -346.570835
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1593.387795543
Atomization energy at 298.15 K (kcal/mol): -1601.537254926
Atomization enthalpy at 298.15 K (kcal/mol): -1610.427802438
Atomization free energy at 298.15 K (kcal/mol): -1490.125542012