Molecule SMILES: CC(CO)(C=O)C=O
Rotational constants A, B, C (GHz): 2.16701, 1.93833, 1.39367
Dipole moment mu (Debye): 2.2405
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 950.955
Zero-point vibrational energy (Hartree): 0.126152
Internal energy at 0 K (Hartree): -420.886813
Internal energy at 298.15 K (Hartree): -420.877355
Enthalpy at 298.15 K (Hartree): -420.876411
Free energy at 298.15 K (Hartree): -420.921508
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1541.8096932881
Atomization energy at 298.15 K (kcal/mol): -1550.094694615
Atomization enthalpy at 298.15 K (kcal/mol): -1558.9852421271
Atomization free energy at 298.15 K (kcal/mol): -1436.312252699