Molecule SMILES: CC(O)C(C)(C=O)C=O
Rotational constants A, B, C (GHz): 1.80044, 1.54881, 1.14116
Dipole moment mu (Debye): 2.8843
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1174.1027
Zero-point vibrational energy (Hartree): 0.154012
Internal energy at 0 K (Hartree): -460.179282
Internal energy at 298.15 K (Hartree): -460.168488
Enthalpy at 298.15 K (Hartree): -460.167544
Free energy at 298.15 K (Hartree): -460.215598
Heat capacity at 298.15 K (cal/mol K): 37.747
Atomization energy at 0 K (kcal/mol): -1821.1459521471
Atomization energy at 298.15 K (kcal/mol): -1831.2588871911
Atomization enthalpy at 298.15 K (kcal/mol): -1841.927795209
Atomization free energy at 298.15 K (kcal/mol): -1694.1676234701