Molecule SMILES: CC1OC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.50105, 2.02782, 1.38154
Dipole moment mu (Debye): 4.8886
Isotropic polarizability alpha (Bohr^3): 52.07
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 838.1683
Zero-point vibrational energy (Hartree): 0.083397
Internal energy at 0 K (Hartree): -455.685508
Internal energy at 298.15 K (Hartree): -455.678706
Enthalpy at 298.15 K (Hartree): -455.677762
Free energy at 298.15 K (Hartree): -455.716876
Heat capacity at 298.15 K (cal/mol K): 24.234
Atomization energy at 0 K (kcal/mol): -1279.4983811081
Atomization energy at 298.15 K (kcal/mol): -1285.895207854
Atomization enthalpy at 298.15 K (kcal/mol): -1292.413771346
Atomization free energy at 298.15 K (kcal/mol): -1198.399117948