Molecule SMILES: CC(O)CCCCC=O
Rotational constants A, B, C (GHz): 5.90114, 0.44356, 0.42729
Dipole moment mu (Debye): 3.2006
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 2520.0175
Zero-point vibrational energy (Hartree): 0.202383
Internal energy at 0 K (Hartree): -425.444318
Internal energy at 298.15 K (Hartree): -425.432954
Enthalpy at 298.15 K (Hartree): -425.43201
Free energy at 298.15 K (Hartree): -425.482472
Heat capacity at 298.15 K (cal/mol K): 39.614
Atomization energy at 0 K (kcal/mol): -2123.4490404061
Atomization energy at 298.15 K (kcal/mol): -2136.759133805
Atomization enthalpy at 298.15 K (kcal/mol): -2149.800025843
Atomization free energy at 298.15 K (kcal/mol): -1971.138173399