Molecule SMILES: C1OC2C3COC1C2O3
Rotational constants A, B, C (GHz): 2.68324, 2.14234, 1.85493
Dipole moment mu (Debye): 1.1017
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 823.3293
Zero-point vibrational energy (Hartree): 0.139286
Internal energy at 0 K (Hartree): -458.936288
Internal energy at 298.15 K (Hartree): -458.930194
Enthalpy at 298.15 K (Hartree): -458.92925
Free energy at 298.15 K (Hartree): -458.966545
Heat capacity at 298.15 K (cal/mol K): 25.375
Atomization energy at 0 K (kcal/mol): -1669.0076501151
Atomization energy at 298.15 K (kcal/mol): -1680.292771971
Atomization enthalpy at 298.15 K (kcal/mol): -1689.7756879791
Atomization free energy at 298.15 K (kcal/mol): -1551.5982061791