Molecule SMILES: CN1C2CNC(=O)C12C
Rotational constants A, B, C (GHz): 2.03285, 1.84903, 1.47139
Dipole moment mu (Debye): 3.566
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1021.8829
Zero-point vibrational energy (Hartree): 0.159721
Internal energy at 0 K (Hartree): -419.226955
Internal energy at 298.15 K (Hartree): -419.218189
Enthalpy at 298.15 K (Hartree): -419.217245
Free energy at 298.15 K (Hartree): -419.259926
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1826.861931628
Atomization energy at 298.15 K (kcal/mol): -1838.247454924
Atomization enthalpy at 298.15 K (kcal/mol): -1848.916362942
Atomization free energy at 298.15 K (kcal/mol): -1697.680418852