Molecule SMILES: NC(=O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.86845, 2.17304, 1.36331
Dipole moment mu (Debye): 2.6196
Isotropic polarizability alpha (Bohr^3): 59.73
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 854.8996
Zero-point vibrational energy (Hartree): 0.09615
Internal energy at 0 K (Hartree): -394.801263
Internal energy at 298.15 K (Hartree): -394.793652
Enthalpy at 298.15 K (Hartree): -394.792708
Free energy at 298.15 K (Hartree): -394.83324
Heat capacity at 298.15 K (cal/mol K): 27.508
Atomization energy at 0 K (kcal/mol): -1315.665489832
Atomization energy at 298.15 K (kcal/mol): -1322.443214541
Atomization enthalpy at 298.15 K (kcal/mol): -1329.554774038
Atomization free energy at 298.15 K (kcal/mol): -1228.106649026