Molecule SMILES: N#CC12CN3CC1C23
Rotational constants A, B, C (GHz): 5.61278, 1.69828, 1.54452
Dipole moment mu (Debye): 3.2688
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 809.305
Zero-point vibrational energy (Hartree): 0.109287
Internal energy at 0 K (Hartree): -341.518357
Internal energy at 298.15 K (Hartree): -341.512362
Enthalpy at 298.15 K (Hartree): -341.511418
Free energy at 298.15 K (Hartree): -341.548385
Heat capacity at 298.15 K (cal/mol K): 23.458
Atomization energy at 0 K (kcal/mol): -1423.419452785
Atomization energy at 298.15 K (kcal/mol): -1432.1010398
Atomization enthalpy at 298.15 K (kcal/mol): -1439.805595302
Atomization free energy at 298.15 K (kcal/mol): -1328.516246643