Molecule SMILES: OC(CCC=O)CC=O
Rotational constants A, B, C (GHz): 6.36388, 0.5318, 0.51197
Dipole moment mu (Debye): 1.0601
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 2044.6654
Zero-point vibrational energy (Hartree): 0.154893
Internal energy at 0 K (Hartree): -460.178154
Internal energy at 298.15 K (Hartree): -460.167571
Enthalpy at 298.15 K (Hartree): -460.166627
Free energy at 298.15 K (Hartree): -460.215625
Heat capacity at 298.15 K (cal/mol K): 35.83
Atomization energy at 0 K (kcal/mol): -1820.4381219951
Atomization energy at 298.15 K (kcal/mol): -1830.6834614381
Atomization enthalpy at 298.15 K (kcal/mol): -1841.3523694561
Atomization free energy at 298.15 K (kcal/mol): -1694.184566213