Molecule SMILES: CN=C(C(=O)C#N)N
Rotational constants A, B, C (GHz): 3.16167, 1.66296, 1.09782
Dipole moment mu (Debye): 5.7102
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.1048
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1008.5637
Zero-point vibrational energy (Hartree): 0.093809
Internal energy at 0 K (Hartree): -394.802034
Internal energy at 298.15 K (Hartree): -394.793418
Enthalpy at 298.15 K (Hartree): -394.792474
Free energy at 298.15 K (Hartree): -394.835361
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1316.149299271
Atomization energy at 298.15 K (kcal/mol): -1322.296377435
Atomization enthalpy at 298.15 K (kcal/mol): -1329.407936932
Atomization free energy at 298.15 K (kcal/mol): -1229.437595615