Molecule SMILES: CCC(O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.15225, 1.3716, 0.96163
Dipole moment mu (Debye): 1.6119
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1267.2019
Zero-point vibrational energy (Hartree): 0.156098
Internal energy at 0 K (Hartree): -460.151153
Internal energy at 298.15 K (Hartree): -460.14136
Enthalpy at 298.15 K (Hartree): -460.140416
Free energy at 298.15 K (Hartree): -460.186033
Heat capacity at 298.15 K (cal/mol K): 35.432
Atomization energy at 0 K (kcal/mol): -1803.4947514861
Atomization energy at 298.15 K (kcal/mol): -1814.2358230391
Atomization enthalpy at 298.15 K (kcal/mol): -1824.904731057
Atomization free energy at 298.15 K (kcal/mol): -1675.615319885