Molecule SMILES: N=C1NC(=O)C=C1C#N
Rotational constants A, B, C (GHz): 3.33542, 1.29216, 0.93135
Dipole moment mu (Debye): 3.4515
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): -0.1171
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1125.952
Zero-point vibrational energy (Hartree): 0.079266
Internal energy at 0 K (Hartree): -431.732838
Internal energy at 298.15 K (Hartree): -431.725536
Enthalpy at 298.15 K (Hartree): -431.724592
Free energy at 298.15 K (Hartree): -431.764892
Heat capacity at 298.15 K (cal/mol K): 26.72
Atomization energy at 0 K (kcal/mol): -1369.222755473
Atomization energy at 298.15 K (kcal/mol): -1375.306455228
Atomization enthalpy at 298.15 K (kcal/mol): -1381.824391211
Atomization free energy at 298.15 K (kcal/mol): -1285.956076227