Molecule SMILES: C1C(CNC(=O)N1)C#N
Rotational constants A, B, C (GHz): 4.79843, 1.00058, 0.85239
Dipole moment mu (Debye): 0.0565
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1264.7947
Zero-point vibrational energy (Hartree): 0.12738
Internal energy at 0 K (Hartree): -434.130861
Internal energy at 298.15 K (Hartree): -434.122686
Enthalpy at 298.15 K (Hartree): -434.121742
Free energy at 298.15 K (Hartree): -434.163983
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1618.300530352
Atomization energy at 298.15 K (kcal/mol): -1627.3906257261
Atomization enthalpy at 298.15 K (kcal/mol): -1636.280545729
Atomization free energy at 298.15 K (kcal/mol): -1508.962107174