Molecule SMILES: CCN1CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.86743, 1.3431, 1.05271
Dipole moment mu (Debye): 3.2299
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1182.4657
Zero-point vibrational energy (Hartree): 0.159895
Internal energy at 0 K (Hartree): -419.196706
Internal energy at 298.15 K (Hartree): -419.188275
Enthalpy at 298.15 K (Hartree): -419.18733
Free energy at 298.15 K (Hartree): -419.230092
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1807.880411887
Atomization energy at 298.15 K (kcal/mol): -1819.476150698
Atomization enthalpy at 298.15 K (kcal/mol): -1830.144431207
Atomization free energy at 298.15 K (kcal/mol): -1678.959315346