Molecule SMILES: C(C(CO)(C=O)C=O)O
Rotational constants A, B, C (GHz): 1.78819, 1.67738, 1.07766
Dipole moment mu (Debye): 1.9844
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1143.0788
Zero-point vibrational energy (Hartree): 0.130859
Internal energy at 0 K (Hartree): -496.091371
Internal energy at 298.15 K (Hartree): -496.08059
Enthalpy at 298.15 K (Hartree): -496.079646
Free energy at 298.15 K (Hartree): -496.128281
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1629.6477755991
Atomization energy at 298.15 K (kcal/mol): -1637.991135263
Atomization enthalpy at 298.15 K (kcal/mol): -1647.474051271
Atomization free energy at 298.15 K (kcal/mol): -1516.1571253681