Molecule SMILES: CC(=O)C(=O)CCC=O
Rotational constants A, B, C (GHz): 4.39774, 0.67926, 0.60237
Dipole moment mu (Debye): 2.8373
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1767.1262
Zero-point vibrational energy (Hartree): 0.130692
Internal energy at 0 K (Hartree): -459.005794
Internal energy at 298.15 K (Hartree): -458.995343
Enthalpy at 298.15 K (Hartree): -458.994398
Free energy at 298.15 K (Hartree): -459.043864
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1712.6232906691
Atomization energy at 298.15 K (kcal/mol): -1721.174355812
Atomization enthalpy at 298.15 K (kcal/mol): -1730.656644311
Atomization free energy at 298.15 K (kcal/mol): -1600.11657455