Molecule SMILES: CCCCC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.80771, 0.58545, 0.5616
Dipole moment mu (Debye): 2.4391
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 2046.5896
Zero-point vibrational energy (Hartree): 0.193012
Internal energy at 0 K (Hartree): -404.352726
Internal energy at 298.15 K (Hartree): -404.342362
Enthalpy at 298.15 K (Hartree): -404.341418
Free energy at 298.15 K (Hartree): -404.389713
Heat capacity at 298.15 K (cal/mol K): 36.491
Atomization energy at 0 K (kcal/mol): -2054.0459174971
Atomization energy at 298.15 K (kcal/mol): -2067.094967152
Atomization enthalpy at 298.15 K (kcal/mol): -2079.542863185
Atomization free energy at 298.15 K (kcal/mol): -1907.636145126