Molecule SMILES: C1C2OC3COC1C2O3
Rotational constants A, B, C (GHz): 2.4404, 2.3943, 1.87309
Dipole moment mu (Debye): 1.1064
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 817.3681
Zero-point vibrational energy (Hartree): 0.139322
Internal energy at 0 K (Hartree): -458.949973
Internal energy at 298.15 K (Hartree): -458.943917
Enthalpy at 298.15 K (Hartree): -458.942973
Free energy at 298.15 K (Hartree): -458.980174
Heat capacity at 298.15 K (cal/mol K): 25.426
Atomization energy at 0 K (kcal/mol): -1677.5951107801
Atomization energy at 298.15 K (kcal/mol): -1688.9040779781
Atomization enthalpy at 298.15 K (kcal/mol): -1698.386993986
Atomization free energy at 298.15 K (kcal/mol): -1560.15052634