Molecule SMILES: C1C(CN1C(=O)N)C#N
Rotational constants A, B, C (GHz): 4.82472, 0.88043, 0.79264
Dipole moment mu (Debye): 3.6242
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1377.5365
Zero-point vibrational energy (Hartree): 0.125494
Internal energy at 0 K (Hartree): -434.101392
Internal energy at 298.15 K (Hartree): -434.092731
Enthalpy at 298.15 K (Hartree): -434.091787
Free energy at 298.15 K (Hartree): -434.135632
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1599.808467631
Atomization energy at 298.15 K (kcal/mol): -1608.593593631
Atomization enthalpy at 298.15 K (kcal/mol): -1617.483513634
Atomization free energy at 298.15 K (kcal/mol): -1491.171599515