Molecule SMILES: C1OC2OCC3OC2C13
Rotational constants A, B, C (GHz): 2.71156, 2.12963, 1.82534
Dipole moment mu (Debye): 2.503
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 826.685
Zero-point vibrational energy (Hartree): 0.139691
Internal energy at 0 K (Hartree): -458.942651
Internal energy at 298.15 K (Hartree): -458.936613
Enthalpy at 298.15 K (Hartree): -458.935668
Free energy at 298.15 K (Hartree): -458.97292
Heat capacity at 298.15 K (cal/mol K): 25.146
Atomization energy at 0 K (kcal/mol): -1673.0004898821
Atomization energy at 298.15 K (kcal/mol): -1684.320752242
Atomization enthalpy at 298.15 K (kcal/mol): -1693.803040741
Atomization free energy at 298.15 K (kcal/mol): -1555.598576054