Molecule SMILES: CCC(C)(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.11626, 1.3544, 1.06888
Dipole moment mu (Debye): 2.4847
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1225.1475
Zero-point vibrational energy (Hartree): 0.153692
Internal energy at 0 K (Hartree): -460.17987
Internal energy at 298.15 K (Hartree): -460.168789
Enthalpy at 298.15 K (Hartree): -460.167845
Free energy at 298.15 K (Hartree): -460.216575
Heat capacity at 298.15 K (cal/mol K): 38.201
Atomization energy at 0 K (kcal/mol): -1821.5149274391
Atomization energy at 298.15 K (kcal/mol): -1831.4477674
Atomization enthalpy at 298.15 K (kcal/mol): -1842.1166754181
Atomization free energy at 298.15 K (kcal/mol): -1694.780699763