Molecule SMILES: COCCC(=O)OC
Rotational constants A, B, C (GHz): 8.1194, 0.76849, 0.71455
Dipole moment mu (Debye): 0.6698
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1573.9686
Zero-point vibrational energy (Hartree): 0.151052
Internal energy at 0 K (Hartree): -422.099801
Internal energy at 298.15 K (Hartree): -422.089942
Enthalpy at 298.15 K (Hartree): -422.088998
Free energy at 298.15 K (Hartree): -422.135959
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1675.1189602661
Atomization energy at 298.15 K (kcal/mol): -1684.929435972
Atomization enthalpy at 298.15 K (kcal/mol): -1695.005975494
Atomization free energy at 298.15 K (kcal/mol): -1557.168603572