Molecule SMILES: CCC(C)CCC=O
Rotational constants A, B, C (GHz): 5.28092, 0.73496, 0.68266
Dipole moment mu (Debye): 2.8927
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1681.561
Zero-point vibrational energy (Hartree): 0.197503
Internal energy at 0 K (Hartree): -350.227528
Internal energy at 298.15 K (Hartree): -350.217169
Enthalpy at 298.15 K (Hartree): -350.216225
Free energy at 298.15 K (Hartree): -350.264017
Heat capacity at 298.15 K (cal/mol K): 36.013
Atomization energy at 0 K (kcal/mol): -2027.9352680071
Atomization energy at 298.15 K (kcal/mol): -2040.9874552071
Atomization enthalpy at 298.15 K (kcal/mol): -2053.435978749
Atomization free energy at 298.15 K (kcal/mol): -1883.9627405921