Molecule SMILES: O=C1C2CC3OC2C1O3
Rotational constants A, B, C (GHz): 3.41293, 1.74478, 1.63829
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 842.8273
Zero-point vibrational energy (Hartree): 0.115204
Internal energy at 0 K (Hartree): -457.768339
Internal energy at 298.15 K (Hartree): -457.762386
Enthalpy at 298.15 K (Hartree): -457.761441
Free energy at 298.15 K (Hartree): -457.798649
Heat capacity at 298.15 K (cal/mol K): 24.367
Atomization energy at 0 K (kcal/mol): -1563.9607609881
Atomization energy at 298.15 K (kcal/mol): -1573.557256125
Atomization enthalpy at 298.15 K (kcal/mol): -1581.853552614
Atomization free energy at 298.15 K (kcal/mol): -1459.955536801