Molecule SMILES: CCC(C)C(=O)CC
Rotational constants A, B, C (GHz): 4.00285, 1.00676, 0.96569
Dipole moment mu (Debye): 2.3918
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1368.7753
Zero-point vibrational energy (Hartree): 0.197317
Internal energy at 0 K (Hartree): -350.241575
Internal energy at 298.15 K (Hartree): -350.231015
Enthalpy at 298.15 K (Hartree): -350.230071
Free energy at 298.15 K (Hartree): -350.278334
Heat capacity at 298.15 K (cal/mol K): 36.83
Atomization energy at 0 K (kcal/mol): -2036.7498869301
Atomization energy at 298.15 K (kcal/mol): -2049.6759448211
Atomization enthalpy at 298.15 K (kcal/mol): -2062.124468363
Atomization free energy at 298.15 K (kcal/mol): -1892.946786945