Molecule SMILES: CCOCCCOC
Rotational constants A, B, C (GHz): 12.11851, 0.54092, 0.52808
Dipole moment mu (Debye): 1.8896
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 2144.1434
Zero-point vibrational energy (Hartree): 0.19757
Internal energy at 0 K (Hartree): -387.325059
Internal energy at 298.15 K (Hartree): -387.314396
Enthalpy at 298.15 K (Hartree): -387.313452
Free energy at 298.15 K (Hartree): -387.361906
Heat capacity at 298.15 K (cal/mol K): 35.699
Atomization energy at 0 K (kcal/mol): -1952.4609955231
Atomization energy at 298.15 K (kcal/mol): -1965.321792478
Atomization enthalpy at 298.15 K (kcal/mol): -1977.77031602
Atomization free energy at 298.15 K (kcal/mol): -1808.457092658