Molecule SMILES: COC(=O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.46706, 1.11281, 0.80854
Dipole moment mu (Debye): 2.0918
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1383.5942
Zero-point vibrational energy (Hartree): 0.132172
Internal energy at 0 K (Hartree): -496.127518
Internal energy at 298.15 K (Hartree): -496.117063
Enthalpy at 298.15 K (Hartree): -496.116119
Free energy at 298.15 K (Hartree): -496.165712
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1652.3303434221
Atomization energy at 298.15 K (kcal/mol): -1660.87827102
Atomization enthalpy at 298.15 K (kcal/mol): -1670.3611870281
Atomization free energy at 298.15 K (kcal/mol): -1539.6454147471