Molecule SMILES: CCC(C)(C)CCC=O
Rotational constants A, B, C (GHz): 3.53315, 0.66639, 0.6572
Dipole moment mu (Debye): 2.924
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1853.5301
Zero-point vibrational energy (Hartree): 0.225235
Internal energy at 0 K (Hartree): -389.51407
Internal energy at 298.15 K (Hartree): -389.502409
Enthalpy at 298.15 K (Hartree): -389.501465
Free energy at 298.15 K (Hartree): -389.551847
Heat capacity at 298.15 K (cal/mol K): 41.904
Atomization energy at 0 K (kcal/mol): -2303.5522810231
Atomization energy at 298.15 K (kcal/mol): -2318.4537372461
Atomization enthalpy at 298.15 K (kcal/mol): -2332.680621294
Atomization free energy at 298.15 K (kcal/mol): -2137.8899050231