Molecule SMILES: N=CN1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 1.90715, 1.79413, 1.38958
Dipole moment mu (Debye): 5.2444
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 991.4198
Zero-point vibrational energy (Hartree): 0.09942
Internal energy at 0 K (Hartree): -432.843138
Internal energy at 298.15 K (Hartree): -432.834582
Enthalpy at 298.15 K (Hartree): -432.833638
Free energy at 298.15 K (Hartree): -432.876874
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -1438.094378259
Atomization energy at 298.15 K (kcal/mol): -1445.168287216
Atomization enthalpy at 298.15 K (kcal/mol): -1452.872215209
Atomization free energy at 298.15 K (kcal/mol): -1342.512207379