Molecule SMILES: CCC(=O)OC(C)C=O
Rotational constants A, B, C (GHz): 4.24859, 0.74258, 0.69886
Dipole moment mu (Debye): 2.4284
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1662.1352
Zero-point vibrational energy (Hartree): 0.154869
Internal energy at 0 K (Hartree): -460.217118
Internal energy at 298.15 K (Hartree): -460.206445
Enthalpy at 298.15 K (Hartree): -460.205501
Free energy at 298.15 K (Hartree): -460.25483
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -1844.8883826711
Atomization energy at 298.15 K (kcal/mol): -1855.077246304
Atomization enthalpy at 298.15 K (kcal/mol): -1865.7461543221
Atomization free energy at 298.15 K (kcal/mol): -1718.786056558