Molecule SMILES: CCC(C)OCCO
Rotational constants A, B, C (GHz): 2.70523, 1.22327, 0.89713
Dipole moment mu (Debye): 2.2701
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1350.0523
Zero-point vibrational energy (Hartree): 0.19776
Internal energy at 0 K (Hartree): -387.339731
Internal energy at 298.15 K (Hartree): -387.329286
Enthalpy at 298.15 K (Hartree): -387.328342
Free energy at 298.15 K (Hartree): -387.376496
Heat capacity at 298.15 K (cal/mol K): 36.683
Atomization energy at 0 K (kcal/mol): -1961.667807571
Atomization energy at 298.15 K (kcal/mol): -1974.6654014881
Atomization enthalpy at 298.15 K (kcal/mol): -1987.11392503
Atomization free energy at 298.15 K (kcal/mol): -1817.612448968