Molecule SMILES: C#CCC#CCO
Rotational constants A, B, C (GHz): 9.5036, 0.93554, 0.89808
Dipole moment mu (Debye): 1.4386
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1229.4204
Zero-point vibrational energy (Hartree): 0.098783
Internal energy at 0 K (Hartree): -307.238509
Internal energy at 298.15 K (Hartree): -307.230159
Enthalpy at 298.15 K (Hartree): -307.229215
Free energy at 298.15 K (Hartree): -307.272662
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1312.53547494
Atomization energy at 298.15 K (kcal/mol): -1318.850725516
Atomization enthalpy at 298.15 K (kcal/mol): -1325.962912522
Atomization free energy at 298.15 K (kcal/mol): -1229.708051994