Molecule SMILES: C1CN1C(C#N)C#N
Rotational constants A, B, C (GHz): 2.53976, 2.00189, 1.17311
Dipole moment mu (Debye): 5.0958
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 956.4206
Zero-point vibrational energy (Hartree): 0.095025
Internal energy at 0 K (Hartree): -357.615061
Internal energy at 298.15 K (Hartree): -357.607451
Enthalpy at 298.15 K (Hartree): -357.606507
Free energy at 298.15 K (Hartree): -357.647555
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1335.497911777
Atomization energy at 298.15 K (kcal/mol): -1342.276891504
Atomization enthalpy at 298.15 K (kcal/mol): -1349.388451001
Atomization free energy at 298.15 K (kcal/mol): -1248.519516796