Molecule SMILES: CC(O)C(C=O)C(C)=O
Rotational constants A, B, C (GHz): 1.77573, 1.44155, 0.96627
Dipole moment mu (Debye): 2.8608
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1287.6341
Zero-point vibrational energy (Hartree): 0.154413
Internal energy at 0 K (Hartree): -460.190402
Internal energy at 298.15 K (Hartree): -460.179645
Enthalpy at 298.15 K (Hartree): -460.178701
Free energy at 298.15 K (Hartree): -460.226953
Heat capacity at 298.15 K (cal/mol K): 37.396
Atomization energy at 0 K (kcal/mol): -1828.1238522271
Atomization energy at 298.15 K (kcal/mol): -1838.2600051041
Atomization enthalpy at 298.15 K (kcal/mol): -1848.928913122
Atomization free energy at 298.15 K (kcal/mol): -1701.2929881651