Molecule SMILES: CNC(=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.77188, 1.07105, 0.9599
Dipole moment mu (Debye): 3.4144
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1285.0185
Zero-point vibrational energy (Hartree): 0.160222
Internal energy at 0 K (Hartree): -419.153743
Internal energy at 298.15 K (Hartree): -419.144934
Enthalpy at 298.15 K (Hartree): -419.14399
Free energy at 298.15 K (Hartree): -419.188772
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1780.9207427201
Atomization energy at 298.15 K (kcal/mol): -1792.279283129
Atomization enthalpy at 298.15 K (kcal/mol): -1802.948191147
Atomization free energy at 298.15 K (kcal/mol): -1653.030643466