Molecule SMILES: OC1C2OC(=O)C(=O)C12
Rotational constants A, B, C (GHz): 2.5232, 1.74622, 1.4252
Dipole moment mu (Debye): 5.8531
Isotropic polarizability alpha (Bohr^3): 58.81
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 914.1796
Zero-point vibrational energy (Hartree): 0.088637
Internal energy at 0 K (Hartree): -493.716976
Internal energy at 298.15 K (Hartree): -493.709694
Enthalpy at 298.15 K (Hartree): -493.70875
Free energy at 298.15 K (Hartree): -493.74894
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1395.3967833721
Atomization energy at 298.15 K (kcal/mol): -1402.381586051
Atomization enthalpy at 298.15 K (kcal/mol): -1409.492518039
Atomization free energy at 298.15 K (kcal/mol): -1305.544397171