Molecule SMILES: N#CCN1C2CCCC12
Rotational constants A, B, C (GHz): 3.21445, 1.16278, 1.09147
Dipole moment mu (Debye): 4.6858
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1183.5631
Zero-point vibrational energy (Hartree): 0.161265
Internal energy at 0 K (Hartree): -382.062596
Internal energy at 298.15 K (Hartree): -382.054408
Enthalpy at 298.15 K (Hartree): -382.053464
Free energy at 298.15 K (Hartree): -382.096388
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1860.40103266
Atomization energy at 298.15 K (kcal/mol): -1872.1498836671
Atomization enthalpy at 298.15 K (kcal/mol): -1882.818791685
Atomization free energy at 298.15 K (kcal/mol): -1731.990728445