Molecule SMILES: NC1(CC2(CN2)C1)C#N
Rotational constants A, B, C (GHz): 2.96821, 1.22148, 1.02103
Dipole moment mu (Debye): 2.3852
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1196.5813
Zero-point vibrational energy (Hartree): 0.148412
Internal energy at 0 K (Hartree): -398.096167
Internal energy at 298.15 K (Hartree): -398.087561
Enthalpy at 298.15 K (Hartree): -398.086617
Free energy at 298.15 K (Hartree): -398.129539
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1732.862965955
Atomization energy at 298.15 K (kcal/mol): -1743.460337947
Atomization enthalpy at 298.15 K (kcal/mol): -1753.53624996
Atomization free energy at 298.15 K (kcal/mol): -1610.5664819271