Molecule SMILES: COCC(=O)OC
Rotational constants A, B, C (GHz): 8.90844, 1.27073, 1.13592
Dipole moment mu (Debye): 2.6142
Isotropic polarizability alpha (Bohr^3): 55.18
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1030.2202
Zero-point vibrational energy (Hartree): 0.122535
Internal energy at 0 K (Hartree): -382.804255
Internal energy at 298.15 K (Hartree): -382.795769
Enthalpy at 298.15 K (Hartree): -382.794825
Free energy at 298.15 K (Hartree): -382.837895
Heat capacity at 298.15 K (cal/mol K): 27.427
Atomization energy at 0 K (kcal/mol): -1393.8518562141
Atomization energy at 298.15 K (kcal/mol): -1401.857616036
Atomization enthalpy at 298.15 K (kcal/mol): -1410.155795052
Atomization free energy at 298.15 K (kcal/mol): -1296.8195120351