Molecule SMILES: CC(C)CCCCC=O
Rotational constants A, B, C (GHz): 5.46249, 0.44349, 0.42509
Dipole moment mu (Debye): 2.866
Isotropic polarizability alpha (Bohr^3): 91.74
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 2590.3881
Zero-point vibrational energy (Hartree): 0.225942
Internal energy at 0 K (Hartree): -389.517425
Internal energy at 298.15 K (Hartree): -389.505789
Enthalpy at 298.15 K (Hartree): -389.504845
Free energy at 298.15 K (Hartree): -389.555842
Heat capacity at 298.15 K (cal/mol K): 40.809
Atomization energy at 0 K (kcal/mol): -2305.6575737181
Atomization energy at 298.15 K (kcal/mol): -2320.5747176661
Atomization enthalpy at 298.15 K (kcal/mol): -2334.801601714
Atomization free energy at 298.15 K (kcal/mol): -2140.3968034781