Molecule SMILES: CN1CC2NC(=O)C12
Rotational constants A, B, C (GHz): 3.17691, 2.30594, 1.59872
Dipole moment mu (Debye): 3.2438
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 815.9259
Zero-point vibrational energy (Hartree): 0.131534
Internal energy at 0 K (Hartree): -379.905637
Internal energy at 298.15 K (Hartree): -379.898525
Enthalpy at 298.15 K (Hartree): -379.897581
Free energy at 298.15 K (Hartree): -379.936924
Heat capacity at 298.15 K (cal/mol K): 26.733
Atomization energy at 0 K (kcal/mol): -1529.422665628
Atomization energy at 298.15 K (kcal/mol): -1539.179803069
Atomization enthalpy at 298.15 K (kcal/mol): -1548.070350581
Atomization free energy at 298.15 K (kcal/mol): -1421.682507873