Molecule SMILES: O=CC12OC3C1OC23
Rotational constants A, B, C (GHz): 4.61856, 1.90649, 1.5837
Dipole moment mu (Debye): 2.6374
Isotropic polarizability alpha (Bohr^3): 55.17
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 762.4771
Zero-point vibrational energy (Hartree): 0.08133
Internal energy at 0 K (Hartree): -418.350832
Internal energy at 298.15 K (Hartree): -418.344652
Enthalpy at 298.15 K (Hartree): -418.343708
Free energy at 298.15 K (Hartree): -418.381433
Heat capacity at 298.15 K (cal/mol K): 22.919
Atomization energy at 0 K (kcal/mol): -1206.1620317871
Atomization energy at 298.15 K (kcal/mol): -1212.94979664
Atomization enthalpy at 298.15 K (kcal/mol): -1219.468360132
Atomization free energy at 298.15 K (kcal/mol): -1124.837492896