Molecule SMILES: CCC1CCN(C)C1=O
Rotational constants A, B, C (GHz): 2.47912, 1.33666, 0.99298
Dipole moment mu (Debye): 3.4592
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1295.3496
Zero-point vibrational energy (Hartree): 0.195137
Internal energy at 0 K (Hartree): -404.408746
Internal energy at 298.15 K (Hartree): -404.39901
Enthalpy at 298.15 K (Hartree): -404.398066
Free energy at 298.15 K (Hartree): -404.443585
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -2089.198971677
Atomization energy at 298.15 K (kcal/mol): -2102.642096984
Atomization enthalpy at 298.15 K (kcal/mol): -2115.089993017
Atomization free energy at 298.15 K (kcal/mol): -1941.441309974