Molecule SMILES: C(CC=O)CC(=O)C=O
Rotational constants A, B, C (GHz): 4.74178, 0.56233, 0.51354
Dipole moment mu (Debye): 1.9942
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.1026
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1997.856
Zero-point vibrational energy (Hartree): 0.131342
Internal energy at 0 K (Hartree): -458.991203
Internal energy at 298.15 K (Hartree): -458.981027
Enthalpy at 298.15 K (Hartree): -458.980083
Free energy at 298.15 K (Hartree): -459.028873
Heat capacity at 298.15 K (cal/mol K): 33.432
Atomization energy at 0 K (kcal/mol): -1703.4673068501
Atomization energy at 298.15 K (kcal/mol): -1712.1909369681
Atomization enthalpy at 298.15 K (kcal/mol): -1721.673852976
Atomization free energy at 298.15 K (kcal/mol): -1590.7095871311