Molecule SMILES: C(CC=O)CC=O
Rotational constants A, B, C (GHz): 13.60257, 0.82635, 0.81607
Dipole moment mu (Debye): 0.5442
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1304.5407
Zero-point vibrational energy (Hartree): 0.121977
Internal energy at 0 K (Hartree): -345.673444
Internal energy at 298.15 K (Hartree): -345.665157
Enthalpy at 298.15 K (Hartree): -345.664213
Free energy at 298.15 K (Hartree): -345.707696
Heat capacity at 298.15 K (cal/mol K): 26.768
Atomization energy at 0 K (kcal/mol): -1448.4426291781
Atomization energy at 298.15 K (kcal/mol): -1456.5738908
Atomization enthalpy at 298.15 K (kcal/mol): -1464.872069816
Atomization free energy at 298.15 K (kcal/mol): -1352.050344179