Molecule SMILES: CCC(O)C(C)C(C)=O
Rotational constants A, B, C (GHz): 2.57486, 0.98896, 0.83832
Dipole moment mu (Debye): 3.5212
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1511.1032
Zero-point vibrational energy (Hartree): 0.201892
Internal energy at 0 K (Hartree): -425.455841
Internal energy at 298.15 K (Hartree): -425.444355
Enthalpy at 298.15 K (Hartree): -425.443411
Free energy at 298.15 K (Hartree): -425.492786
Heat capacity at 298.15 K (cal/mol K): 41.109
Atomization energy at 0 K (kcal/mol): -2130.6798266131
Atomization energy at 298.15 K (kcal/mol): -2143.913363914
Atomization enthalpy at 298.15 K (kcal/mol): -2156.954255952
Atomization free energy at 298.15 K (kcal/mol): -1977.6103012251