Molecule SMILES: CC(O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.86878, 2.22582, 1.58242
Dipole moment mu (Debye): 0.9633
Isotropic polarizability alpha (Bohr^3): 51.49
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.1102
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 756.6399
Zero-point vibrational energy (Hartree): 0.098581
Internal energy at 0 K (Hartree): -381.606362
Internal energy at 298.15 K (Hartree): -381.598596
Enthalpy at 298.15 K (Hartree): -381.597651
Free energy at 298.15 K (Hartree): -381.638553
Heat capacity at 298.15 K (cal/mol K): 26.482
Atomization energy at 0 K (kcal/mol): -1270.014837591
Atomization energy at 298.15 K (kcal/mol): -1276.695298405
Atomization enthalpy at 298.15 K (kcal/mol): -1283.806857902
Atomization free energy at 298.15 K (kcal/mol): -1185.444194643