Molecule SMILES: CN1CCN(C1=O)C
Rotational constants A, B, C (GHz): 3.35014, 2.01057, 1.30559
Dipole moment mu (Debye): 3.636
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 951.5791
Zero-point vibrational energy (Hartree): 0.155286
Internal energy at 0 K (Hartree): -381.174468
Internal energy at 298.15 K (Hartree): -381.16616
Enthalpy at 298.15 K (Hartree): -381.165215
Free energy at 298.15 K (Hartree): -381.207063
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1697.773917693
Atomization energy at 298.15 K (kcal/mol): -1708.557659858
Atomization enthalpy at 298.15 K (kcal/mol): -1718.633571871
Atomization free energy at 298.15 K (kcal/mol): -1577.483579938