Molecule SMILES: C1CNC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.57193, 2.17535, 1.43611
Dipole moment mu (Debye): 4.5411
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 861.1665
Zero-point vibrational energy (Hartree): 0.096463
Internal energy at 0 K (Hartree): -357.631968
Internal energy at 298.15 K (Hartree): -357.624669
Enthalpy at 298.15 K (Hartree): -357.623724
Free energy at 298.15 K (Hartree): -357.663691
Heat capacity at 298.15 K (cal/mol K): 26.056
Atomization energy at 0 K (kcal/mol): -1346.10720644
Atomization energy at 298.15 K (kcal/mol): -1353.081341466
Atomization enthalpy at 298.15 K (kcal/mol): -1360.192273454
Atomization free energy at 298.15 K (kcal/mol): -1258.64500202