Molecule SMILES: CCCCCC(O)CC
Rotational constants A, B, C (GHz): 5.71543, 0.45758, 0.43997
Dipole moment mu (Debye): 1.3412
Isotropic polarizability alpha (Bohr^3): 94.17
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 2634.506
Zero-point vibrational energy (Hartree): 0.249723
Internal energy at 0 K (Hartree): -390.710234
Internal energy at 298.15 K (Hartree): -390.698069
Enthalpy at 298.15 K (Hartree): -390.697125
Free energy at 298.15 K (Hartree): -390.748619
Heat capacity at 298.15 K (cal/mol K): 43.449
Atomization energy at 0 K (kcal/mol): -2426.3043365851
Atomization energy at 298.15 K (kcal/mol): -2442.6666337601
Atomization enthalpy at 298.15 K (kcal/mol): -2458.0795098181
Atomization free energy at 298.15 K (kcal/mol): -2247.6525242851