Molecule SMILES: CC(=O)NC(CN)C#N
Rotational constants A, B, C (GHz): 1.89877, 1.18437, 0.8568
Dipole moment mu (Debye): 5.0843
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1401.8193
Zero-point vibrational energy (Hartree): 0.146384
Internal energy at 0 K (Hartree): -435.303859
Internal energy at 298.15 K (Hartree): -435.293319
Enthalpy at 298.15 K (Hartree): -435.292374
Free energy at 298.15 K (Hartree): -435.341026
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -1726.51571242
Atomization energy at 298.15 K (kcal/mol): -1735.898854497
Atomization enthalpy at 298.15 K (kcal/mol): -1745.974139001
Atomization free energy at 298.15 K (kcal/mol): -1606.344601375