Molecule SMILES: CN1C2CNCC(=O)C12
Rotational constants A, B, C (GHz): 2.09792, 1.81501, 1.28896
Dipole moment mu (Debye): 2.5635
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1051.6654
Zero-point vibrational energy (Hartree): 0.161081
Internal energy at 0 K (Hartree): -419.18224
Internal energy at 298.15 K (Hartree): -419.174054
Enthalpy at 298.15 K (Hartree): -419.17311
Free energy at 298.15 K (Hartree): -419.215005
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1798.802866693
Atomization energy at 298.15 K (kcal/mol): -1810.552345209
Atomization enthalpy at 298.15 K (kcal/mol): -1821.221253227
Atomization free energy at 298.15 K (kcal/mol): -1669.492087063