Molecule SMILES: CC(=O)CCC(O)C=O
Rotational constants A, B, C (GHz): 4.37103, 0.65297, 0.59472
Dipole moment mu (Debye): 2.3847
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1828.442
Zero-point vibrational energy (Hartree): 0.154797
Internal energy at 0 K (Hartree): -460.196008
Internal energy at 298.15 K (Hartree): -460.185454
Enthalpy at 298.15 K (Hartree): -460.18451
Free energy at 298.15 K (Hartree): -460.233444
Heat capacity at 298.15 K (cal/mol K): 36.166
Atomization energy at 0 K (kcal/mol): -1831.6416676811
Atomization energy at 298.15 K (kcal/mol): -1841.9052048851
Atomization enthalpy at 298.15 K (kcal/mol): -1852.574112903
Atomization free energy at 298.15 K (kcal/mol): -1705.366149084