Molecule SMILES: CC(C=O)C(C)=O
Rotational constants A, B, C (GHz): 3.12636, 2.46794, 1.60119
Dipole moment mu (Debye): 1.7101
Isotropic polarizability alpha (Bohr^3): 58.66
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 792.2381
Zero-point vibrational energy (Hartree): 0.121356
Internal energy at 0 K (Hartree): -345.688916
Internal energy at 298.15 K (Hartree): -345.680523
Enthalpy at 298.15 K (Hartree): -345.679579
Free energy at 298.15 K (Hartree): -345.722027
Heat capacity at 298.15 K (cal/mol K): 28.277
Atomization energy at 0 K (kcal/mol): -1458.1514484261
Atomization energy at 298.15 K (kcal/mol): -1466.216194094
Atomization enthalpy at 298.15 K (kcal/mol): -1474.51437311
Atomization free energy at 298.15 K (kcal/mol): -1361.0431756581