Molecule SMILES: CCC#CC#CCO
Rotational constants A, B, C (GHz): 13.3441, 0.52909, 0.51378
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 2114.2247
Zero-point vibrational energy (Hartree): 0.128317
Internal energy at 0 K (Hartree): -346.553095
Internal energy at 298.15 K (Hartree): -346.543426
Enthalpy at 298.15 K (Hartree): -346.542481
Free energy at 298.15 K (Hartree): -346.589053
Heat capacity at 298.15 K (cal/mol K): 32.287
Atomization energy at 0 K (kcal/mol): -1605.750350352
Atomization energy at 298.15 K (kcal/mol): -1613.9042022981
Atomization enthalpy at 298.15 K (kcal/mol): -1622.794122301
Atomization free energy at 298.15 K (kcal/mol): -1501.557500974