Molecule SMILES: C(CO)C(=O)C=O
Rotational constants A, B, C (GHz): 8.64796, 1.18306, 1.05417
Dipole moment mu (Debye): 3.2106
Isotropic polarizability alpha (Bohr^3): 51.45
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1020.1521
Zero-point vibrational energy (Hartree): 0.09831
Internal energy at 0 K (Hartree): -381.593528
Internal energy at 298.15 K (Hartree): -381.585475
Enthalpy at 298.15 K (Hartree): -381.584531
Free energy at 298.15 K (Hartree): -381.626781
Heat capacity at 298.15 K (cal/mol K): 26.26
Atomization energy at 0 K (kcal/mol): -1261.961387085
Atomization energy at 298.15 K (kcal/mol): -1268.461752816
Atomization enthalpy at 298.15 K (kcal/mol): -1275.573939822
Atomization free energy at 298.15 K (kcal/mol): -1178.057158695