Molecule SMILES: CC(=O)C(C)(C=O)C=O
Rotational constants A, B, C (GHz): 2.08571, 1.38794, 1.2194
Dipole moment mu (Debye): 3.005
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1130.0421
Zero-point vibrational energy (Hartree): 0.130328
Internal energy at 0 K (Hartree): -458.996101
Internal energy at 298.15 K (Hartree): -458.985748
Enthalpy at 298.15 K (Hartree): -458.984803
Free energy at 298.15 K (Hartree): -459.032294
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -1706.5408459321
Atomization energy at 298.15 K (kcal/mol): -1715.1534069571
Atomization enthalpy at 298.15 K (kcal/mol): -1724.6356954561
Atomization free energy at 298.15 K (kcal/mol): -1592.8562954201