Molecule SMILES: CC(C=O)(C=O)C=O
Rotational constants A, B, C (GHz): 2.12455, 2.12395, 1.41787
Dipole moment mu (Debye): 1.2962
Isotropic polarizability alpha (Bohr^3): 58.97
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 907.2904
Zero-point vibrational energy (Hartree): 0.10223
Internal energy at 0 K (Hartree): -419.695553
Internal energy at 298.15 K (Hartree): -419.686549
Enthalpy at 298.15 K (Hartree): -419.685605
Free energy at 298.15 K (Hartree): -419.730059
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1422.1349418621
Atomization energy at 298.15 K (kcal/mol): -1428.927726787
Atomization enthalpy at 298.15 K (kcal/mol): -1436.632282289
Atomization free energy at 298.15 K (kcal/mol): -1329.889863844