Molecule SMILES: CN1C2CN(C)C(=O)C12
Rotational constants A, B, C (GHz): 2.52605, 1.57193, 1.32995
Dipole moment mu (Debye): 3.6817
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1056.6395
Zero-point vibrational energy (Hartree): 0.16017
Internal energy at 0 K (Hartree): -419.217525
Internal energy at 298.15 K (Hartree): -419.2089
Enthalpy at 298.15 K (Hartree): -419.207955
Free energy at 298.15 K (Hartree): -419.250674
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1820.944521758
Atomization energy at 298.15 K (kcal/mol): -1832.4185238231
Atomization enthalpy at 298.15 K (kcal/mol): -1843.086804332
Atomization free energy at 298.15 K (kcal/mol): -1691.874705584