Molecule SMILES: CCCCCCC(=O)N
Rotational constants A, B, C (GHz): 6.37365, 0.43647, 0.41735
Dipole moment mu (Debye): 3.4111
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 2639.2535
Zero-point vibrational energy (Hartree): 0.215457
Internal energy at 0 K (Hartree): -405.602333
Internal energy at 298.15 K (Hartree): -405.590527
Enthalpy at 298.15 K (Hartree): -405.589583
Free energy at 298.15 K (Hartree): -405.641609
Heat capacity at 298.15 K (cal/mol K): 40.801
Atomization energy at 0 K (kcal/mol): -2210.3339365461
Atomization energy at 298.15 K (kcal/mol): -2224.2552237111
Atomization enthalpy at 298.15 K (kcal/mol): -2237.889111754
Atomization free energy at 298.15 K (kcal/mol): -2051.9895705041