Molecule SMILES: CC(CO)CC=O
Rotational constants A, B, C (GHz): 6.82924, 1.19774, 1.09019
Dipole moment mu (Debye): 3.2548
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1052.4737
Zero-point vibrational energy (Hartree): 0.145476
Internal energy at 0 K (Hartree): -346.86207
Internal energy at 298.15 K (Hartree): -346.853274
Enthalpy at 298.15 K (Hartree): -346.85233
Free energy at 298.15 K (Hartree): -346.895833
Heat capacity at 298.15 K (cal/mol K): 29.951
Atomization energy at 0 K (kcal/mol): -1566.4645218981
Atomization energy at 298.15 K (kcal/mol): -1576.053486927
Atomization enthalpy at 298.15 K (kcal/mol): -1585.537657953
Atomization free energy at 298.15 K (kcal/mol): -1456.394423226