Molecule SMILES: CC(C)CCCC(=O)C
Rotational constants A, B, C (GHz): 4.22165, 0.55295, 0.51054
Dipole moment mu (Debye): 2.4814
Isotropic polarizability alpha (Bohr^3): 90.59
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 2254.8676
Zero-point vibrational energy (Hartree): 0.225324
Internal energy at 0 K (Hartree): -389.531255
Internal energy at 298.15 K (Hartree): -389.519406
Enthalpy at 298.15 K (Hartree): -389.518462
Free energy at 298.15 K (Hartree): -389.56999
Heat capacity at 298.15 K (cal/mol K): 41.702
Atomization energy at 0 K (kcal/mol): -2314.3360231881
Atomization energy at 298.15 K (kcal/mol): -2329.1195077191
Atomization enthalpy at 298.15 K (kcal/mol): -2343.346391767
Atomization free energy at 298.15 K (kcal/mol): -2149.2748008101