Molecule SMILES: C#CCCOCCC#C
Rotational constants A, B, C (GHz): 11.0622, 0.4552, 0.44202
Dipole moment mu (Debye): 0.5291
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 2363.4584
Zero-point vibrational energy (Hartree): 0.155221
Internal energy at 0 K (Hartree): -385.814285
Internal energy at 298.15 K (Hartree): -385.803605
Enthalpy at 298.15 K (Hartree): -385.802661
Free energy at 298.15 K (Hartree): -385.851355
Heat capacity at 298.15 K (cal/mol K): 37.138
Atomization energy at 0 K (kcal/mol): -1865.4587552
Atomization energy at 298.15 K (kcal/mol): -1875.6444812881
Atomization enthalpy at 298.15 K (kcal/mol): -1886.313389306
Atomization free energy at 298.15 K (kcal/mol): -1739.4656156531