Molecule SMILES: CC(O)C(CC=O)C=O
Rotational constants A, B, C (GHz): 2.07905, 1.06994, 0.75536
Dipole moment mu (Debye): 2.8536
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1479.6513
Zero-point vibrational energy (Hartree): 0.15448
Internal energy at 0 K (Hartree): -460.175518
Internal energy at 298.15 K (Hartree): -460.164792
Enthalpy at 298.15 K (Hartree): -460.163847
Free energy at 298.15 K (Hartree): -460.212832
Heat capacity at 298.15 K (cal/mol K): 36.698
Atomization energy at 0 K (kcal/mol): -1818.7840082711
Atomization energy at 298.15 K (kcal/mol): -1828.9396139271
Atomization enthalpy at 298.15 K (kcal/mol): -1839.607894436
Atomization free energy at 298.15 K (kcal/mol): -1692.431933576