Molecule SMILES: C#CCCCC#CCO
Rotational constants A, B, C (GHz): 5.53148, 0.43237, 0.41487
Dipole moment mu (Debye): 1.5151
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 2549.2258
Zero-point vibrational energy (Hartree): 0.155709
Internal energy at 0 K (Hartree): -385.821123
Internal energy at 298.15 K (Hartree): -385.810081
Enthalpy at 298.15 K (Hartree): -385.809137
Free energy at 298.15 K (Hartree): -385.859941
Heat capacity at 298.15 K (cal/mol K): 37.64
Atomization energy at 0 K (kcal/mol): -1869.7496617421
Atomization energy at 298.15 K (kcal/mol): -1879.7082295721
Atomization enthalpy at 298.15 K (kcal/mol): -1890.37713759
Atomization free energy at 298.15 K (kcal/mol): -1744.853407927