Molecule SMILES: CCOCCCOCC
Rotational constants A, B, C (GHz): 9.28812, 0.38895, 0.37952
Dipole moment mu (Debye): 1.7753
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 2952.8699
Zero-point vibrational energy (Hartree): 0.225716
Internal energy at 0 K (Hartree): -426.61895
Internal energy at 298.15 K (Hartree): -426.606904
Enthalpy at 298.15 K (Hartree): -426.605959
Free energy at 298.15 K (Hartree): -426.658248
Heat capacity at 298.15 K (cal/mol K): 40.702
Atomization energy at 0 K (kcal/mol): -2232.6895721801
Atomization energy at 298.15 K (kcal/mol): -2247.348809929
Atomization enthalpy at 298.15 K (kcal/mol): -2261.575066468
Atomization free energy at 298.15 K (kcal/mol): -2067.725613697