Molecule SMILES: NC1C2CC3N2C13C#N
Rotational constants A, B, C (GHz): 2.81653, 1.60611, 1.22797
Dipole moment mu (Debye): 4.1619
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1012.5428
Zero-point vibrational energy (Hartree): 0.126502
Internal energy at 0 K (Hartree): -396.877171
Internal energy at 298.15 K (Hartree): -396.869744
Enthalpy at 298.15 K (Hartree): -396.8688
Free energy at 298.15 K (Hartree): -396.908943
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1595.783624905
Atomization energy at 298.15 K (kcal/mol): -1605.3437245201
Atomization enthalpy at 298.15 K (kcal/mol): -1614.233644523
Atomization free energy at 298.15 K (kcal/mol): -1485.854088249