Molecule SMILES: CC(=O)N1CCCCC1
Rotational constants A, B, C (GHz): 2.95493, 1.21338, 0.93825
Dipole moment mu (Debye): 3.6399
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1311.9301
Zero-point vibrational energy (Hartree): 0.196427
Internal energy at 0 K (Hartree): -404.406182
Internal energy at 298.15 K (Hartree): -404.397271
Enthalpy at 298.15 K (Hartree): -404.396327
Free energy at 298.15 K (Hartree): -404.440097
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -2087.590038601
Atomization energy at 298.15 K (kcal/mol): -2101.550858833
Atomization enthalpy at 298.15 K (kcal/mol): -2113.998754866
Atomization free energy at 298.15 K (kcal/mol): -1939.252558582