Molecule SMILES: CC(O)(CCC=O)C=O
Rotational constants A, B, C (GHz): 2.77991, 0.81466, 0.74055
Dipole moment mu (Debye): 2.2522
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1563.64
Zero-point vibrational energy (Hartree): 0.153952
Internal energy at 0 K (Hartree): -460.179817
Internal energy at 298.15 K (Hartree): -460.169046
Enthalpy at 298.15 K (Hartree): -460.168102
Free energy at 298.15 K (Hartree): -460.217293
Heat capacity at 298.15 K (cal/mol K): 37.042
Atomization energy at 0 K (kcal/mol): -1821.4816694621
Atomization energy at 298.15 K (kcal/mol): -1831.609037213
Atomization enthalpy at 298.15 K (kcal/mol): -1842.277945231
Atomization free energy at 298.15 K (kcal/mol): -1695.231251225