Molecule SMILES: CN=CNC(=N)C#N
Rotational constants A, B, C (GHz): 6.73801, 0.89766, 0.79603
Dipole moment mu (Debye): 2.0718
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1357.9222
Zero-point vibrational energy (Hartree): 0.106944
Internal energy at 0 K (Hartree): -374.91787
Internal energy at 298.15 K (Hartree): -374.909415
Enthalpy at 298.15 K (Hartree): -374.90847
Free energy at 298.15 K (Hartree): -374.951321
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1376.5664933
Atomization energy at 298.15 K (kcal/mol): -1383.703153157
Atomization enthalpy at 298.15 K (kcal/mol): -1391.40708115
Atomization free energy at 298.15 K (kcal/mol): -1283.195036627