Molecule SMILES: C(C(C=O)(C=O)C=O)O
Rotational constants A, B, C (GHz): 1.87281, 1.46491, 1.21749
Dipole moment mu (Debye): 1.0997
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1097.4467
Zero-point vibrational energy (Hartree): 0.108198
Internal energy at 0 K (Hartree): -494.907291
Internal energy at 298.15 K (Hartree): -494.897675
Enthalpy at 298.15 K (Hartree): -494.896731
Free energy at 298.15 K (Hartree): -494.942683
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1514.4785387931
Atomization energy at 298.15 K (kcal/mol): -1521.775840954
Atomization enthalpy at 298.15 K (kcal/mol): -1530.0727649521
Atomization free energy at 298.15 K (kcal/mol): -1413.406291672