Molecule SMILES: NC1(C=CNC1=O)C#N
Rotational constants A, B, C (GHz): 2.3276, 1.63456, 1.39276
Dipole moment mu (Debye): 4.7563
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 971.9044
Zero-point vibrational energy (Hartree): 0.101879
Internal energy at 0 K (Hartree): -432.904935
Internal energy at 298.15 K (Hartree): -432.896799
Enthalpy at 298.15 K (Hartree): -432.895855
Free energy at 298.15 K (Hartree): -432.937628
Heat capacity at 298.15 K (cal/mol K): 30.064
Atomization energy at 0 K (kcal/mol): -1476.872551932
Atomization energy at 298.15 K (kcal/mol): -1484.210014669
Atomization enthalpy at 298.15 K (kcal/mol): -1491.913942662
Atomization free energy at 298.15 K (kcal/mol): -1380.635889165