Molecule SMILES: CCOC(C=O)C=O
Rotational constants A, B, C (GHz): 3.20687, 1.28176, 0.97349
Dipole moment mu (Debye): 2.3498
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1179.7403
Zero-point vibrational energy (Hartree): 0.125954
Internal energy at 0 K (Hartree): -420.87972
Internal energy at 298.15 K (Hartree): -420.870506
Enthalpy at 298.15 K (Hartree): -420.869562
Free energy at 298.15 K (Hartree): -420.914554
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1537.3587719511
Atomization energy at 298.15 K (kcal/mol): -1545.796885474
Atomization enthalpy at 298.15 K (kcal/mol): -1554.687432986
Atomization free energy at 298.15 K (kcal/mol): -1431.948555113