Molecule SMILES: OC1C2OC(C3CO3)C12
Rotational constants A, B, C (GHz): 2.93833, 1.57025, 1.28401
Dipole moment mu (Debye): 3.309
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1005.1332
Zero-point vibrational energy (Hartree): 0.135757
Internal energy at 0 K (Hartree): -458.881433
Internal energy at 298.15 K (Hartree): -458.873933
Enthalpy at 298.15 K (Hartree): -458.872989
Free energy at 298.15 K (Hartree): -458.913492
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1634.5856439201
Atomization energy at 298.15 K (kcal/mol): -1644.9884881221
Atomization enthalpy at 298.15 K (kcal/mol): -1654.47140413
Atomization free energy at 298.15 K (kcal/mol): -1518.3069712021