Molecule SMILES: CC(=O)C12CCCC1O2
Rotational constants A, B, C (GHz): 3.2243, 1.31626, 1.0836
Dipole moment mu (Debye): 2.1411
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1162.3278
Zero-point vibrational energy (Hartree): 0.158711
Internal energy at 0 K (Hartree): -423.052019
Internal energy at 298.15 K (Hartree): -423.043447
Enthalpy at 298.15 K (Hartree): -423.042503
Free energy at 298.15 K (Hartree): -423.085494
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1877.963127043
Atomization energy at 298.15 K (kcal/mol): -1889.471014594
Atomization enthalpy at 298.15 K (kcal/mol): -1900.139922612
Atomization free energy at 298.15 K (kcal/mol): -1749.458068969