Molecule SMILES: C(C#N)N=CNC=O
Rotational constants A, B, C (GHz): 4.09677, 1.0915, 0.86643
Dipole moment mu (Debye): 5.1235
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1216.0787
Zero-point vibrational energy (Hartree): 0.095293
Internal energy at 0 K (Hartree): -394.817372
Internal energy at 298.15 K (Hartree): -394.809334
Enthalpy at 298.15 K (Hartree): -394.808389
Free energy at 298.15 K (Hartree): -394.850785
Heat capacity at 298.15 K (cal/mol K): 27.018
Atomization energy at 0 K (kcal/mol): -1325.774032313
Atomization energy at 298.15 K (kcal/mol): -1332.283810679
Atomization enthalpy at 298.15 K (kcal/mol): -1339.394742667
Atomization free energy at 298.15 K (kcal/mol): -1239.116294431