Molecule SMILES: CCC(=O)COCCO
Rotational constants A, B, C (GHz): 2.96414, 0.92158, 0.78771
Dipole moment mu (Debye): 2.9429
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1536.5374
Zero-point vibrational energy (Hartree): 0.180196
Internal energy at 0 K (Hartree): -461.367252
Internal energy at 298.15 K (Hartree): -461.356775
Enthalpy at 298.15 K (Hartree): -461.355831
Free energy at 298.15 K (Hartree): -461.404583
Heat capacity at 298.15 K (cal/mol K): 36.901
Atomization energy at 0 K (kcal/mol): -1938.7561989631
Atomization energy at 298.15 K (kcal/mol): -1950.845159848
Atomization enthalpy at 298.15 K (kcal/mol): -1962.700059876
Atomization free energy at 298.15 K (kcal/mol): -1799.0438301491