Molecule SMILES: N#CC12CCCC1N2
Rotational constants A, B, C (GHz): 4.39761, 1.63988, 1.43109
Dipole moment mu (Debye): 5.3602
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 891.1909
Zero-point vibrational energy (Hartree): 0.133405
Internal energy at 0 K (Hartree): -342.791761
Internal energy at 298.15 K (Hartree): -342.785006
Enthalpy at 298.15 K (Hartree): -342.784061
Free energy at 298.15 K (Hartree): -342.822566
Heat capacity at 298.15 K (cal/mol K): 26.131
Atomization energy at 0 K (kcal/mol): -1594.640303507
Atomization energy at 298.15 K (kcal/mol): -1604.6220891701
Atomization enthalpy at 298.15 K (kcal/mol): -1613.512009173
Atomization free energy at 298.15 K (kcal/mol): -1486.853710086