Molecule SMILES: C1C(=O)C(=O)OCO1
Rotational constants A, B, C (GHz): 3.12302, 2.37023, 1.42102
Dipole moment mu (Debye): 4.4649
Isotropic polarizability alpha (Bohr^3): 51.03
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 798.1861
Zero-point vibrational energy (Hartree): 0.083844
Internal energy at 0 K (Hartree): -455.642499
Internal energy at 298.15 K (Hartree): -455.635841
Enthalpy at 298.15 K (Hartree): -455.634897
Free energy at 298.15 K (Hartree): -455.674024
Heat capacity at 298.15 K (cal/mol K): 23.57
Atomization energy at 0 K (kcal/mol): -1252.5098465271
Atomization energy at 298.15 K (kcal/mol): -1258.997034569
Atomization enthalpy at 298.15 K (kcal/mol): -1265.515598061
Atomization free energy at 298.15 K (kcal/mol): -1171.50910228