Molecule SMILES: CCC(CC)C(=O)CC
Rotational constants A, B, C (GHz): 1.88087, 1.05454, 0.79473
Dipole moment mu (Debye): 2.3934
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1632.9311
Zero-point vibrational energy (Hartree): 0.225787
Internal energy at 0 K (Hartree): -389.529956
Internal energy at 298.15 K (Hartree): -389.51809
Enthalpy at 298.15 K (Hartree): -389.517146
Free energy at 298.15 K (Hartree): -389.568214
Heat capacity at 298.15 K (cal/mol K): 41.734
Atomization energy at 0 K (kcal/mol): -2313.5208889971
Atomization energy at 298.15 K (kcal/mol): -2328.2937058751
Atomization enthalpy at 298.15 K (kcal/mol): -2342.520589923
Atomization free energy at 298.15 K (kcal/mol): -2148.1603448261