Molecule SMILES: CNC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.17721, 1.36972, 0.99705
Dipole moment mu (Debye): 0.9641
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1112.5327
Zero-point vibrational energy (Hartree): 0.118518
Internal energy at 0 K (Hartree): -358.855296
Internal energy at 298.15 K (Hartree): -358.8466
Enthalpy at 298.15 K (Hartree): -358.845656
Free energy at 298.15 K (Hartree): -358.889045
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1485.904916478
Atomization energy at 298.15 K (kcal/mol): -1493.7795269191
Atomization enthalpy at 298.15 K (kcal/mol): -1502.077078426
Atomization free energy at 298.15 K (kcal/mol): -1386.34308352