Molecule SMILES: N#CC1C2NCC12C#N
Rotational constants A, B, C (GHz): 2.83281, 1.33908, 1.09384
Dipole moment mu (Debye): 4.0499
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1082.2519
Zero-point vibrational energy (Hartree): 0.102224
Internal energy at 0 K (Hartree): -395.70185
Internal energy at 298.15 K (Hartree): -395.694188
Enthalpy at 298.15 K (Hartree): -395.693243
Free energy at 298.15 K (Hartree): -395.734281
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1486.11073943
Atomization energy at 298.15 K (kcal/mol): -1493.746268942
Atomization enthalpy at 298.15 K (kcal/mol): -1501.449569426
Atomization free energy at 298.15 K (kcal/mol): -1389.965692977