Molecule SMILES: CC1NC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.66996, 1.94475, 1.32808
Dipole moment mu (Debye): 4.5355
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2992
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 912.5017
Zero-point vibrational energy (Hartree): 0.095021
Internal energy at 0 K (Hartree): -357.636796
Internal energy at 298.15 K (Hartree): -357.628988
Enthalpy at 298.15 K (Hartree): -357.628044
Free energy at 298.15 K (Hartree): -357.668971
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1349.136819892
Atomization energy at 298.15 K (kcal/mol): -1355.791552837
Atomization enthalpy at 298.15 K (kcal/mol): -1362.903112334
Atomization free energy at 298.15 K (kcal/mol): -1261.95824954