Molecule SMILES: CNC(C#N)C(=O)NC
Rotational constants A, B, C (GHz): 2.65183, 1.05103, 0.84918
Dipole moment mu (Debye): 3.6065
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1412.5015
Zero-point vibrational energy (Hartree): 0.146541
Internal energy at 0 K (Hartree): -435.295301
Internal energy at 298.15 K (Hartree): -435.28474
Enthalpy at 298.15 K (Hartree): -435.283796
Free energy at 298.15 K (Hartree): -435.332153
Heat capacity at 298.15 K (cal/mol K): 35.653
Atomization energy at 0 K (kcal/mol): -1721.145490398
Atomization energy at 298.15 K (kcal/mol): -1730.515454786
Atomization enthalpy at 298.15 K (kcal/mol): -1740.591366799
Atomization free energy at 298.15 K (kcal/mol): -1600.776714018