Molecule SMILES: CC12OC3COC1C2O3
Rotational constants A, B, C (GHz): 2.91802, 1.8146, 1.65315
Dipole moment mu (Debye): 0.8158
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 896.7978
Zero-point vibrational energy (Hartree): 0.13715
Internal energy at 0 K (Hartree): -458.93931
Internal energy at 298.15 K (Hartree): -458.932329
Enthalpy at 298.15 K (Hartree): -458.931385
Free energy at 298.15 K (Hartree): -458.970455
Heat capacity at 298.15 K (cal/mol K): 27.791
Atomization energy at 0 K (kcal/mol): -1670.9039823131
Atomization energy at 298.15 K (kcal/mol): -1681.632503686
Atomization enthalpy at 298.15 K (kcal/mol): -1691.115419694
Atomization free energy at 298.15 K (kcal/mol): -1554.0517663691