Molecule SMILES: CN1CC(=N)NC(=O)C1
Rotational constants A, B, C (GHz): 1.94442, 1.78296, 0.96195
Dipole moment mu (Debye): 1.5415
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1199.9733
Zero-point vibrational energy (Hartree): 0.149429
Internal energy at 0 K (Hartree): -435.307698
Internal energy at 298.15 K (Hartree): -435.299421
Enthalpy at 298.15 K (Hartree): -435.298477
Free energy at 298.15 K (Hartree): -435.34065
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1728.924719471
Atomization energy at 298.15 K (kcal/mol): -1739.727914415
Atomization enthalpy at 298.15 K (kcal/mol): -1749.803826428
Atomization free energy at 298.15 K (kcal/mol): -1606.108657991