Molecule SMILES: CC1CNC(=O)C2CN12
Rotational constants A, B, C (GHz): 2.6824, 1.59951, 1.2198
Dipole moment mu (Debye): 3.4224
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1063.4391
Zero-point vibrational energy (Hartree): 0.161668
Internal energy at 0 K (Hartree): -419.217174
Internal energy at 298.15 K (Hartree): -419.209192
Enthalpy at 298.15 K (Hartree): -419.208248
Free energy at 298.15 K (Hartree): -419.249698
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1820.724266099
Atomization energy at 298.15 K (kcal/mol): -1832.601756451
Atomization enthalpy at 298.15 K (kcal/mol): -1843.270664469
Atomization free energy at 298.15 K (kcal/mol): -1691.2622568