Molecule SMILES: NC(CC#N)C#N
Rotational constants A, B, C (GHz): 7.03993, 1.47308, 1.26905
Dipole moment mu (Debye): 0.9885
Isotropic polarizability alpha (Bohr^3): 54.96
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 860.1507
Zero-point vibrational energy (Hartree): 0.09046
Internal energy at 0 K (Hartree): -319.573727
Internal energy at 298.15 K (Hartree): -319.566389
Enthalpy at 298.15 K (Hartree): -319.565445
Free energy at 298.15 K (Hartree): -319.605346
Heat capacity at 298.15 K (cal/mol K): 25.146
Atomization energy at 0 K (kcal/mol): -1213.408505719
Atomization energy at 298.15 K (kcal/mol): -1219.468987641
Atomization enthalpy at 298.15 K (kcal/mol): -1225.988178642
Atomization free energy at 298.15 K (kcal/mol): -1135.008158768