Molecule SMILES: CCC(CC)C(=O)C
Rotational constants A, B, C (GHz): 2.06887, 1.60868, 1.10942
Dipole moment mu (Debye): 2.5182
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1215.1369
Zero-point vibrational energy (Hartree): 0.197317
Internal energy at 0 K (Hartree): -350.24052
Internal energy at 298.15 K (Hartree): -350.230009
Enthalpy at 298.15 K (Hartree): -350.229065
Free energy at 298.15 K (Hartree): -350.2765
Heat capacity at 298.15 K (cal/mol K): 36.872
Atomization energy at 0 K (kcal/mol): -2036.0878649351
Atomization energy at 298.15 K (kcal/mol): -2049.0446707671
Atomization enthalpy at 298.15 K (kcal/mol): -2061.493194309
Atomization free energy at 298.15 K (kcal/mol): -1891.7959354391