Molecule SMILES: CC(C)(C=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.62492, 1.24274, 1.05616
Dipole moment mu (Debye): 2.0183
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.1088
HOMO-LUMO gap (Hartree): 0.1431
Electronic spatial extent r2 (Bohr^2): 1172.5755
Zero-point vibrational energy (Hartree): 0.130725
Internal energy at 0 K (Hartree): -458.98902
Internal energy at 298.15 K (Hartree): -458.978801
Enthalpy at 298.15 K (Hartree): -458.977857
Free energy at 298.15 K (Hartree): -459.024669
Heat capacity at 298.15 K (cal/mol K): 35.162
Atomization energy at 0 K (kcal/mol): -1702.0974547031
Atomization energy at 298.15 K (kcal/mol): -1710.794101934
Atomization enthalpy at 298.15 K (kcal/mol): -1720.277017942
Atomization free energy at 298.15 K (kcal/mol): -1588.071539295