Molecule SMILES: CC12CN1C(=O)C1NC21
Rotational constants A, B, C (GHz): 2.68106, 1.7488, 1.35891
Dipole moment mu (Debye): 4.6742
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 981.166
Zero-point vibrational energy (Hartree): 0.136842
Internal energy at 0 K (Hartree): -417.982208
Internal energy at 298.15 K (Hartree): -417.974745
Enthalpy at 298.15 K (Hartree): -417.973801
Free energy at 298.15 K (Hartree): -418.013841
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1673.6236063191
Atomization energy at 298.15 K (kcal/mol): -1684.049668354
Atomization enthalpy at 298.15 K (kcal/mol): -1693.532584362
Atomization free energy at 298.15 K (kcal/mol): -1556.973448273