Molecule SMILES: CCCCCOC(=O)C
Rotational constants A, B, C (GHz): 6.504, 0.4669, 0.44277
Dipole moment mu (Debye): 2.0625
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 2513.7482
Zero-point vibrational energy (Hartree): 0.202852
Internal energy at 0 K (Hartree): -425.480224
Internal energy at 298.15 K (Hartree): -425.468664
Enthalpy at 298.15 K (Hartree): -425.46772
Free energy at 298.15 K (Hartree): -425.519364
Heat capacity at 298.15 K (cal/mol K): 39.075
Atomization energy at 0 K (kcal/mol): -2145.9803785601
Atomization energy at 298.15 K (kcal/mol): -2159.1674801951
Atomization enthalpy at 298.15 K (kcal/mol): -2172.208372233
Atomization free energy at 298.15 K (kcal/mol): -1994.2882354271