Molecule SMILES: C1CC23OCCC2OC13
Rotational constants A, B, C (GHz): 3.11896, 1.71112, 1.36463
Dipole moment mu (Debye): 0.6206
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 986.2175
Zero-point vibrational energy (Hartree): 0.161427
Internal energy at 0 K (Hartree): -423.003416
Internal energy at 298.15 K (Hartree): -422.996369
Enthalpy at 298.15 K (Hartree): -422.995425
Free energy at 298.15 K (Hartree): -423.034749
Heat capacity at 298.15 K (cal/mol K): 28.616
Atomization energy at 0 K (kcal/mol): -1847.4643071161
Atomization energy at 298.15 K (kcal/mol): -1859.9291458921
Atomization enthalpy at 298.15 K (kcal/mol): -1870.59805391
Atomization free energy at 298.15 K (kcal/mol): -1717.615124764