Molecule SMILES: C(C=O)C(=O)CC=O
Rotational constants A, B, C (GHz): 7.08725, 0.82461, 0.76668
Dipole moment mu (Debye): 0.6112
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1372.1393
Zero-point vibrational energy (Hartree): 0.102336
Internal energy at 0 K (Hartree): -419.705362
Internal energy at 298.15 K (Hartree): -419.696383
Enthalpy at 298.15 K (Hartree): -419.695439
Free energy at 298.15 K (Hartree): -419.742415
Heat capacity at 298.15 K (cal/mol K): 28.778
Atomization energy at 0 K (kcal/mol): -1428.290177643
Atomization energy at 298.15 K (kcal/mol): -1435.0986502931
Atomization enthalpy at 298.15 K (kcal/mol): -1442.8032057951
Atomization free energy at 298.15 K (kcal/mol): -1337.643365048