Molecule SMILES: CNC(CCC#N)C#N
Rotational constants A, B, C (GHz): 3.02712, 0.76657, 0.63175
Dipole moment mu (Debye): 4.8485
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1696.6287
Zero-point vibrational energy (Hartree): 0.146885
Internal energy at 0 K (Hartree): -398.142543
Internal energy at 298.15 K (Hartree): -398.132398
Enthalpy at 298.15 K (Hartree): -398.131453
Free energy at 298.15 K (Hartree): -398.17894
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -1761.964323339
Atomization energy at 298.15 K (kcal/mol): -1771.5959589801
Atomization enthalpy at 298.15 K (kcal/mol): -1781.671243484
Atomization free energy at 298.15 K (kcal/mol): -1641.5660540361