Molecule SMILES: COCC(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.39725, 1.01605, 0.78122
Dipole moment mu (Debye): 1.8934
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1495.7727
Zero-point vibrational energy (Hartree): 0.154461
Internal energy at 0 K (Hartree): -460.178908
Internal energy at 298.15 K (Hartree): -460.168129
Enthalpy at 298.15 K (Hartree): -460.167185
Free energy at 298.15 K (Hartree): -460.21598
Heat capacity at 298.15 K (cal/mol K): 36.205
Atomization energy at 0 K (kcal/mol): -1820.9112637811
Atomization energy at 298.15 K (kcal/mol): -1831.0336114601
Atomization enthalpy at 298.15 K (kcal/mol): -1841.7025194781
Atomization free energy at 298.15 K (kcal/mol): -1694.407331908