Molecule SMILES: OCC1OC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.27531, 1.20298, 0.87837
Dipole moment mu (Debye): 1.9711
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1277.2712
Zero-point vibrational energy (Hartree): 0.10839
Internal energy at 0 K (Hartree): -494.877146
Internal energy at 298.15 K (Hartree): -494.867823
Enthalpy at 298.15 K (Hartree): -494.866879
Free energy at 298.15 K (Hartree): -494.912156
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1495.5622799881
Atomization energy at 298.15 K (kcal/mol): -1503.043442286
Atomization enthalpy at 298.15 K (kcal/mol): -1511.340366284
Atomization free energy at 298.15 K (kcal/mol): -1394.2503244291