Molecule SMILES: CC(CO)C(=O)C(C)=O
Rotational constants A, B, C (GHz): 3.09594, 0.92523, 0.8147
Dipole moment mu (Debye): 1.1579
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1459.6333
Zero-point vibrational energy (Hartree): 0.154972
Internal energy at 0 K (Hartree): -460.192683
Internal energy at 298.15 K (Hartree): -460.181787
Enthalpy at 298.15 K (Hartree): -460.180843
Free energy at 298.15 K (Hartree): -460.229857
Heat capacity at 298.15 K (cal/mol K): 37.348
Atomization energy at 0 K (kcal/mol): -1829.5552002561
Atomization energy at 298.15 K (kcal/mol): -1839.6041293821
Atomization enthalpy at 298.15 K (kcal/mol): -1850.2730374
Atomization free energy at 298.15 K (kcal/mol): -1703.115274301