Molecule SMILES: C#CCCOCCO
Rotational constants A, B, C (GHz): 8.05623, 0.684, 0.65509
Dipole moment mu (Debye): 1.657
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1667.6737
Zero-point vibrational energy (Hartree): 0.151293
Internal energy at 0 K (Hartree): -384.89206
Internal energy at 298.15 K (Hartree): -384.882507
Enthalpy at 298.15 K (Hartree): -384.881563
Free energy at 298.15 K (Hartree): -384.927433
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1681.4354658601
Atomization energy at 298.15 K (kcal/mol): -1691.438586829
Atomization enthalpy at 298.15 K (kcal/mol): -1701.515126351
Atomization free energy at 298.15 K (kcal/mol): -1563.248538273