Molecule SMILES: N#CCN1C2CCC12
Rotational constants A, B, C (GHz): 4.98422, 1.35533, 1.29942
Dipole moment mu (Debye): 4.5849
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 968.5786
Zero-point vibrational energy (Hartree): 0.131391
Internal energy at 0 K (Hartree): -342.742942
Internal energy at 298.15 K (Hartree): -342.735805
Enthalpy at 298.15 K (Hartree): -342.73486
Free energy at 298.15 K (Hartree): -342.775028
Heat capacity at 298.15 K (cal/mol K): 26.599
Atomization energy at 0 K (kcal/mol): -1564.005941636
Atomization energy at 298.15 K (kcal/mol): -1573.748018861
Atomization enthalpy at 298.15 K (kcal/mol): -1582.637938864
Atomization free energy at 298.15 K (kcal/mol): -1457.023187244