Molecule SMILES: CCC(=O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.45975, 1.03632, 0.80619
Dipole moment mu (Debye): 2.0112
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1455.1664
Zero-point vibrational energy (Hartree): 0.154999
Internal energy at 0 K (Hartree): -460.187131
Internal energy at 298.15 K (Hartree): -460.176372
Enthalpy at 298.15 K (Hartree): -460.175428
Free energy at 298.15 K (Hartree): -460.22403
Heat capacity at 298.15 K (cal/mol K): 36.646
Atomization energy at 0 K (kcal/mol): -1826.0712702881
Atomization energy at 298.15 K (kcal/mol): -1836.2061681471
Atomization enthalpy at 298.15 K (kcal/mol): -1846.8750761651
Atomization free energy at 298.15 K (kcal/mol): -1699.4587793581