Molecule SMILES: COCC(CO)C=O
Rotational constants A, B, C (GHz): 3.98237, 1.05679, 0.88157
Dipole moment mu (Debye): 3.7254
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1301.1669
Zero-point vibrational energy (Hartree): 0.151219
Internal energy at 0 K (Hartree): -422.067497
Internal energy at 298.15 K (Hartree): -422.058042
Enthalpy at 298.15 K (Hartree): -422.057098
Free energy at 298.15 K (Hartree): -422.102335
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1654.8479095301
Atomization energy at 298.15 K (kcal/mol): -1664.9118988721
Atomization enthalpy at 298.15 K (kcal/mol): -1674.988438394
Atomization free energy at 298.15 K (kcal/mol): -1536.069240956