Molecule SMILES: CC(OC=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.18298, 1.33478, 0.90676
Dipole moment mu (Debye): 3.2734
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.1138
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 1237.3024
Zero-point vibrational energy (Hartree): 0.107976
Internal energy at 0 K (Hartree): -494.933146
Internal energy at 298.15 K (Hartree): -494.923482
Enthalpy at 298.15 K (Hartree): -494.922538
Free energy at 298.15 K (Hartree): -494.96888
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1530.7027839881
Atomization energy at 298.15 K (kcal/mol): -1537.969965717
Atomization enthalpy at 298.15 K (kcal/mol): -1546.266889715
Atomization free energy at 298.15 K (kcal/mol): -1429.8451449451