Molecule SMILES: C1OC2CC3OC1C2O3
Rotational constants A, B, C (GHz): 2.96077, 2.06718, 1.77534
Dipole moment mu (Debye): 0.5917
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 825.9711
Zero-point vibrational energy (Hartree): 0.140051
Internal energy at 0 K (Hartree): -458.976101
Internal energy at 298.15 K (Hartree): -458.97017
Enthalpy at 298.15 K (Hartree): -458.969226
Free energy at 298.15 K (Hartree): -459.006357
Heat capacity at 298.15 K (cal/mol K): 24.835
Atomization energy at 0 K (kcal/mol): -1693.9906659321
Atomization energy at 298.15 K (kcal/mol): -1705.378071755
Atomization enthalpy at 298.15 K (kcal/mol): -1714.860987763
Atomization free energy at 298.15 K (kcal/mol): -1576.5805944871