Molecule SMILES: C#CCOCCCO
Rotational constants A, B, C (GHz): 10.79508, 0.59532, 0.57227
Dipole moment mu (Debye): 2.5929
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1861.8274
Zero-point vibrational energy (Hartree): 0.150355
Internal energy at 0 K (Hartree): -384.881781
Internal energy at 298.15 K (Hartree): -384.87184
Enthalpy at 298.15 K (Hartree): -384.870896
Free energy at 298.15 K (Hartree): -384.917654
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -1674.985300849
Atomization energy at 298.15 K (kcal/mol): -1684.744948326
Atomization enthalpy at 298.15 K (kcal/mol): -1694.821487848
Atomization free energy at 298.15 K (kcal/mol): -1557.112127762