Molecule SMILES: COCC(=O)OCC=O
Rotational constants A, B, C (GHz): 6.07707, 0.58945, 0.56533
Dipole moment mu (Debye): 3.54
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1918.5478
Zero-point vibrational energy (Hartree): 0.131259
Internal energy at 0 K (Hartree): -496.115419
Internal energy at 298.15 K (Hartree): -496.105031
Enthalpy at 298.15 K (Hartree): -496.104087
Free energy at 298.15 K (Hartree): -496.153737
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -1644.7381120311
Atomization energy at 298.15 K (kcal/mol): -1653.328082732
Atomization enthalpy at 298.15 K (kcal/mol): -1662.81099874
Atomization free energy at 298.15 K (kcal/mol): -1532.130994472