Molecule SMILES: CCC(COC)OC
Rotational constants A, B, C (GHz): 3.18852, 1.14897, 0.89955
Dipole moment mu (Debye): 1.278
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1366.3997
Zero-point vibrational energy (Hartree): 0.197318
Internal energy at 0 K (Hartree): -387.323778
Internal energy at 298.15 K (Hartree): -387.313155
Enthalpy at 298.15 K (Hartree): -387.312211
Free energy at 298.15 K (Hartree): -387.359818
Heat capacity at 298.15 K (cal/mol K): 36.466
Atomization energy at 0 K (kcal/mol): -1951.6571564941
Atomization energy at 298.15 K (kcal/mol): -1964.543053809
Atomization enthalpy at 298.15 K (kcal/mol): -1976.991577351
Atomization free energy at 298.15 K (kcal/mol): -1807.1468538661