Molecule SMILES: CNC(=O)NC(C)C#N
Rotational constants A, B, C (GHz): 3.76067, 0.79241, 0.7277
Dipole moment mu (Debye): 4.3126
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1585.6101
Zero-point vibrational energy (Hartree): 0.146436
Internal energy at 0 K (Hartree): -435.319748
Internal energy at 298.15 K (Hartree): -435.309184
Enthalpy at 298.15 K (Hartree): -435.308239
Free energy at 298.15 K (Hartree): -435.356683
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -1736.486202921
Atomization energy at 298.15 K (kcal/mol): -1745.854284782
Atomization enthalpy at 298.15 K (kcal/mol): -1755.929569286
Atomization free energy at 298.15 K (kcal/mol): -1616.169509788