Molecule SMILES: C#CCCCOCCO
Rotational constants A, B, C (GHz): 5.47366, 0.4765, 0.45137
Dipole moment mu (Debye): 2.0294
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 2373.2173
Zero-point vibrational energy (Hartree): 0.179574
Internal energy at 0 K (Hartree): -424.180131
Internal energy at 298.15 K (Hartree): -424.169183
Enthalpy at 298.15 K (Hartree): -424.168238
Free energy at 298.15 K (Hartree): -424.217906
Heat capacity at 298.15 K (cal/mol K): 38.064
Atomization energy at 0 K (kcal/mol): -1958.0119401371
Atomization energy at 298.15 K (kcal/mol): -1969.805971792
Atomization enthalpy at 298.15 K (kcal/mol): -1981.660244311
Atomization free energy at 298.15 K (kcal/mol): -1818.834208991