Molecule SMILES: OC(COC=O)C=O
Rotational constants A, B, C (GHz): 6.27766, 0.97669, 0.89023
Dipole moment mu (Debye): 4.1705
Isotropic polarizability alpha (Bohr^3): 56.51
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1202.1428
Zero-point vibrational energy (Hartree): 0.104232
Internal energy at 0 K (Hartree): -456.833666
Internal energy at 298.15 K (Hartree): -456.825266
Enthalpy at 298.15 K (Hartree): -456.824322
Free energy at 298.15 K (Hartree): -456.86754
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1372.1262396161
Atomization energy at 298.15 K (kcal/mol): -1379.297412468
Atomization enthalpy at 298.15 K (kcal/mol): -1387.00196797
Atomization free energy at 298.15 K (kcal/mol): -1279.228552238