Molecule SMILES: CC1NC1C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.86295, 0.94847, 0.88882
Dipole moment mu (Debye): 3.4138
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1378.8761
Zero-point vibrational energy (Hartree): 0.15945
Internal energy at 0 K (Hartree): -419.171284
Internal energy at 298.15 K (Hartree): -419.162292
Enthalpy at 298.15 K (Hartree): -419.161347
Free energy at 298.15 K (Hartree): -419.205797
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1791.9278780891
Atomization energy at 298.15 K (kcal/mol): -1803.171584351
Atomization enthalpy at 298.15 K (kcal/mol): -1813.83986486
Atomization free energy at 298.15 K (kcal/mol): -1663.713984191