Molecule SMILES: CN1C2CNC(C#N)C12
Rotational constants A, B, C (GHz): 2.68159, 1.51076, 1.25579
Dipole moment mu (Debye): 4.4918
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1051.4868
Zero-point vibrational energy (Hartree): 0.149287
Internal energy at 0 K (Hartree): -398.103242
Internal energy at 298.15 K (Hartree): -398.095036
Enthalpy at 298.15 K (Hartree): -398.094092
Free energy at 298.15 K (Hartree): -398.135992
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1737.30259213
Atomization energy at 298.15 K (kcal/mol): -1748.150967722
Atomization enthalpy at 298.15 K (kcal/mol): -1758.226879735
Atomization free energy at 298.15 K (kcal/mol): -1614.615797504