Molecule SMILES: CC12CN1C(=N)NC2=O
Rotational constants A, B, C (GHz): 2.69909, 1.69097, 1.20553
Dipole moment mu (Debye): 1.2695
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1022.5563
Zero-point vibrational energy (Hartree): 0.125387
Internal energy at 0 K (Hartree): -434.099446
Internal energy at 298.15 K (Hartree): -434.09162
Enthalpy at 298.15 K (Hartree): -434.090676
Free energy at 298.15 K (Hartree): -434.131664
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1598.587335117
Atomization energy at 298.15 K (kcal/mol): -1607.896431132
Atomization enthalpy at 298.15 K (kcal/mol): -1616.786351135
Atomization free energy at 298.15 K (kcal/mol): -1488.681643803