Molecule SMILES: CC(=O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.5141, 1.66913, 1.13424
Dipole moment mu (Debye): 1.9829
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1048.7719
Zero-point vibrational energy (Hartree): 0.126485
Internal energy at 0 K (Hartree): -420.897783
Internal energy at 298.15 K (Hartree): -420.888391
Enthalpy at 298.15 K (Hartree): -420.887447
Free energy at 298.15 K (Hartree): -420.932545
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1548.6934670181
Atomization energy at 298.15 K (kcal/mol): -1557.0198839391
Atomization enthalpy at 298.15 K (kcal/mol): -1565.910431451
Atomization free energy at 298.15 K (kcal/mol): -1443.2380695321