Molecule SMILES: C(CCCO)CCC=O
Rotational constants A, B, C (GHz): 10.24665, 0.35557, 0.35127
Dipole moment mu (Debye): 3.1215
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2970.8606
Zero-point vibrational energy (Hartree): 0.202898
Internal energy at 0 K (Hartree): -425.437582
Internal energy at 298.15 K (Hartree): -425.42608
Enthalpy at 298.15 K (Hartree): -425.425136
Free energy at 298.15 K (Hartree): -425.476323
Heat capacity at 298.15 K (cal/mol K): 38.964
Atomization energy at 0 K (kcal/mol): -2119.2221397821
Atomization energy at 298.15 K (kcal/mol): -2132.4456369391
Atomization enthalpy at 298.15 K (kcal/mol): -2145.486528977
Atomization free energy at 298.15 K (kcal/mol): -1967.2796205581