Molecule SMILES: CC(O)C(O)CCC=O
Rotational constants A, B, C (GHz): 3.50923, 0.66824, 0.58794
Dipole moment mu (Debye): 3.2513
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1866.8029
Zero-point vibrational energy (Hartree): 0.178394
Internal energy at 0 K (Hartree): -461.370595
Internal energy at 298.15 K (Hartree): -461.359498
Enthalpy at 298.15 K (Hartree): -461.358554
Free energy at 298.15 K (Hartree): -461.407821
Heat capacity at 298.15 K (cal/mol K): 39.087
Atomization energy at 0 K (kcal/mol): -1940.8539615501
Atomization energy at 298.15 K (kcal/mol): -1952.553866855
Atomization enthalpy at 298.15 K (kcal/mol): -1964.408766883
Atomization free energy at 298.15 K (kcal/mol): -1801.0757042911