Molecule SMILES: C1C(=O)OCOC(=O)O1
Rotational constants A, B, C (GHz): 3.46131, 1.41656, 1.11034
Dipole moment mu (Debye): 2.028
Isotropic polarizability alpha (Bohr^3): 55.05
HOMO energy (Hartree): -0.2925
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1011.4997
Zero-point vibrational energy (Hartree): 0.089222
Internal energy at 0 K (Hartree): -530.885212
Internal energy at 298.15 K (Hartree): -530.877676
Enthalpy at 298.15 K (Hartree): -530.876731
Free energy at 298.15 K (Hartree): -530.918427
Heat capacity at 298.15 K (cal/mol K): 26.283
Atomization energy at 0 K (kcal/mol): -1364.2905347331
Atomization energy at 298.15 K (kcal/mol): -1371.115322617
Atomization enthalpy at 298.15 K (kcal/mol): -1378.225627096
Atomization free energy at 298.15 K (kcal/mol): -1274.967138619