Molecule SMILES: CC1CNC(=O)CN1C
Rotational constants A, B, C (GHz): 2.77241, 1.32684, 0.93655
Dipole moment mu (Debye): 4.0158
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1270.9014
Zero-point vibrational energy (Hartree): 0.184097
Internal energy at 0 K (Hartree): -420.442256
Internal energy at 298.15 K (Hartree): -420.433238
Enthalpy at 298.15 K (Hartree): -420.432293
Free energy at 298.15 K (Hartree): -420.475764
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1961.622626923
Atomization energy at 298.15 K (kcal/mol): -1974.6271234391
Atomization enthalpy at 298.15 K (kcal/mol): -1986.481395958
Atomization free energy at 298.15 K (kcal/mol): -1819.407124708