Molecule SMILES: C(COC(=O)CO)C=O
Rotational constants A, B, C (GHz): 7.46818, 0.53224, 0.5066
Dipole moment mu (Debye): 1.5265
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 2044.153
Zero-point vibrational energy (Hartree): 0.132273
Internal energy at 0 K (Hartree): -496.133025
Internal energy at 298.15 K (Hartree): -496.122779
Enthalpy at 298.15 K (Hartree): -496.121835
Free energy at 298.15 K (Hartree): -496.170665
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1655.7860354851
Atomization energy at 298.15 K (kcal/mol): -1664.465112464
Atomization enthalpy at 298.15 K (kcal/mol): -1673.948028472
Atomization free energy at 298.15 K (kcal/mol): -1542.753466824