Molecule SMILES: CN1C2CC(N)(C#N)C12
Rotational constants A, B, C (GHz): 2.34508, 1.71141, 1.21551
Dipole moment mu (Debye): 2.5549
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1058.0996
Zero-point vibrational energy (Hartree): 0.147843
Internal energy at 0 K (Hartree): -398.081958
Internal energy at 298.15 K (Hartree): -398.073307
Enthalpy at 298.15 K (Hartree): -398.072363
Free energy at 298.15 K (Hartree): -398.114835
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1723.946690574
Atomization energy at 298.15 K (kcal/mol): -1734.515824661
Atomization enthalpy at 298.15 K (kcal/mol): -1744.591736674
Atomization free energy at 298.15 K (kcal/mol): -1601.3395895911