Molecule SMILES: CN=CNC(C#N)C#N
Rotational constants A, B, C (GHz): 2.51723, 0.96566, 0.77686
Dipole moment mu (Debye): 4.7505
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1459.0364
Zero-point vibrational energy (Hartree): 0.111366
Internal energy at 0 K (Hartree): -412.994866
Internal energy at 298.15 K (Hartree): -412.985267
Enthalpy at 298.15 K (Hartree): -412.984323
Free energy at 298.15 K (Hartree): -413.030775
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1521.034125316
Atomization energy at 298.15 K (kcal/mol): -1528.3420951301
Atomization enthalpy at 298.15 K (kcal/mol): -1536.639019128
Atomization free energy at 298.15 K (kcal/mol): -1420.07796736