Molecule SMILES: OCC12OC3CC1C2O3
Rotational constants A, B, C (GHz): 3.54504, 1.42385, 1.36913
Dipole moment mu (Debye): 2.2645
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 987.4056
Zero-point vibrational energy (Hartree): 0.13773
Internal energy at 0 K (Hartree): -458.944693
Internal energy at 298.15 K (Hartree): -458.937664
Enthalpy at 298.15 K (Hartree): -458.93672
Free energy at 298.15 K (Hartree): -458.976355
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1674.28186326
Atomization energy at 298.15 K (kcal/mol): -1684.980264201
Atomization enthalpy at 298.15 K (kcal/mol): -1694.463180209
Atomization free energy at 298.15 K (kcal/mol): -1557.7540694691