Molecule SMILES: C#CCCC#CCCO
Rotational constants A, B, C (GHz): 13.30779, 0.39387, 0.38619
Dipole moment mu (Debye): 1.4028
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 2699.5415
Zero-point vibrational energy (Hartree): 0.156015
Internal energy at 0 K (Hartree): -385.827217
Internal energy at 298.15 K (Hartree): -385.816186
Enthalpy at 298.15 K (Hartree): -385.815242
Free energy at 298.15 K (Hartree): -385.866126
Heat capacity at 298.15 K (cal/mol K): 37.562
Atomization energy at 0 K (kcal/mol): -1873.5737015881
Atomization energy at 298.15 K (kcal/mol): -1883.539172017
Atomization enthalpy at 298.15 K (kcal/mol): -1894.208080035
Atomization free energy at 298.15 K (kcal/mol): -1748.7345510921