Molecule SMILES: OC1C2OC3COC1C23
Rotational constants A, B, C (GHz): 2.66158, 2.01277, 1.65954
Dipole moment mu (Debye): 3.0778
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 868.8814
Zero-point vibrational energy (Hartree): 0.13776
Internal energy at 0 K (Hartree): -458.927964
Internal energy at 298.15 K (Hartree): -458.921121
Enthalpy at 298.15 K (Hartree): -458.920177
Free energy at 298.15 K (Hartree): -458.959135
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1663.7842651991
Atomization energy at 298.15 K (kcal/mol): -1674.5993828141
Atomization enthalpy at 298.15 K (kcal/mol): -1684.0822988221
Atomization free energy at 298.15 K (kcal/mol): -1546.948364489