Molecule SMILES: CN1CC2NCC(=O)C12
Rotational constants A, B, C (GHz): 2.39545, 1.71688, 1.14561
Dipole moment mu (Debye): 2.6177
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1097.879
Zero-point vibrational energy (Hartree): 0.160407
Internal energy at 0 K (Hartree): -419.19013
Internal energy at 298.15 K (Hartree): -419.181833
Enthalpy at 298.15 K (Hartree): -419.180889
Free energy at 298.15 K (Hartree): -419.223331
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1803.753912703
Atomization energy at 298.15 K (kcal/mol): -1815.43373772
Atomization enthalpy at 298.15 K (kcal/mol): -1826.102645738
Atomization free energy at 298.15 K (kcal/mol): -1674.716726997