Molecule SMILES: COCC(=O)CO
Rotational constants A, B, C (GHz): 8.63777, 1.19061, 1.07073
Dipole moment mu (Debye): 4.7834
Isotropic polarizability alpha (Bohr^3): 55.28
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1065.3302
Zero-point vibrational energy (Hartree): 0.121404
Internal energy at 0 K (Hartree): -382.773457
Internal energy at 298.15 K (Hartree): -382.764788
Enthalpy at 298.15 K (Hartree): -382.763844
Free energy at 298.15 K (Hartree): -382.807335
Heat capacity at 298.15 K (cal/mol K): 28.328
Atomization energy at 0 K (kcal/mol): -1374.5258340321
Atomization energy at 298.15 K (kcal/mol): -1382.416759707
Atomization enthalpy at 298.15 K (kcal/mol): -1390.714938723
Atomization free energy at 298.15 K (kcal/mol): -1277.642836995