Molecule SMILES: COC(=O)CO
Rotational constants A, B, C (GHz): 10.04823, 2.20536, 1.85033
Dipole moment mu (Debye): 2.8141
Isotropic polarizability alpha (Bohr^3): 43.25
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 640.0833
Zero-point vibrational energy (Hartree): 0.094874
Internal energy at 0 K (Hartree): -343.531666
Internal energy at 298.15 K (Hartree): -343.524693
Enthalpy at 298.15 K (Hartree): -343.523749
Free energy at 298.15 K (Hartree): -343.562703
Heat capacity at 298.15 K (cal/mol K): 22.716
Atomization energy at 0 K (kcal/mol): -1126.990476275
Atomization energy at 298.15 K (kcal/mol): -1133.279371473
Atomization enthalpy at 298.15 K (kcal/mol): -1139.799189983
Atomization free energy at 298.15 K (kcal/mol): -1050.822806346