Molecule SMILES: C1C2OC3COCOC123
Rotational constants A, B, C (GHz): 3.09441, 1.78338, 1.29683
Dipole moment mu (Debye): 0.8419
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 956.758
Zero-point vibrational energy (Hartree): 0.137667
Internal energy at 0 K (Hartree): -458.906889
Internal energy at 298.15 K (Hartree): -458.900153
Enthalpy at 298.15 K (Hartree): -458.899208
Free energy at 298.15 K (Hartree): -458.937881
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1650.5595130241
Atomization energy at 298.15 K (kcal/mol): -1661.4417741021
Atomization enthalpy at 298.15 K (kcal/mol): -1670.924062601
Atomization free energy at 298.15 K (kcal/mol): -1533.611288203