Molecule SMILES: CCC(C=O)(C=O)C=O
Rotational constants A, B, C (GHz): 1.68808, 1.47816, 1.2508
Dipole moment mu (Debye): 1.5336
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1147.4673
Zero-point vibrational energy (Hartree): 0.13088
Internal energy at 0 K (Hartree): -458.983522
Internal energy at 298.15 K (Hartree): -458.973289
Enthalpy at 298.15 K (Hartree): -458.972345
Free energy at 298.15 K (Hartree): -459.019432
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -1698.6474102211
Atomization energy at 298.15 K (kcal/mol): -1707.3352723261
Atomization enthalpy at 298.15 K (kcal/mol): -1716.8181883341
Atomization free energy at 298.15 K (kcal/mol): -1584.785274662