Molecule SMILES: OC1C(=O)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.30259, 2.0026, 1.1853
Dipole moment mu (Debye): 3.5344
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 959.4886
Zero-point vibrational energy (Hartree): 0.087454
Internal energy at 0 K (Hartree): -493.693793
Internal energy at 298.15 K (Hartree): -493.686262
Enthalpy at 298.15 K (Hartree): -493.685318
Free energy at 298.15 K (Hartree): -493.726157
Heat capacity at 298.15 K (cal/mol K): 27.576
Atomization energy at 0 K (kcal/mol): -1380.8492422251
Atomization energy at 298.15 K (kcal/mol): -1387.677795163
Atomization enthalpy at 298.15 K (kcal/mol): -1394.788727151
Atomization free energy at 298.15 K (kcal/mol): -1291.247859624