Molecule SMILES: CCC(C=O)C(=O)OC
Rotational constants A, B, C (GHz): 2.49229, 1.09342, 0.79357
Dipole moment mu (Debye): 1.5122
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1452.8637
Zero-point vibrational energy (Hartree): 0.155581
Internal energy at 0 K (Hartree): -460.207913
Internal energy at 298.15 K (Hartree): -460.19722
Enthalpy at 298.15 K (Hartree): -460.196276
Free energy at 298.15 K (Hartree): -460.24546
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -1839.1121623261
Atomization energy at 298.15 K (kcal/mol): -1849.288475779
Atomization enthalpy at 298.15 K (kcal/mol): -1859.9573837971
Atomization free energy at 298.15 K (kcal/mol): -1712.906297228