Molecule SMILES: N#CC1CN2CCC12
Rotational constants A, B, C (GHz): 3.92358, 1.77604, 1.51438
Dipole moment mu (Debye): 2.5588
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 859.0331
Zero-point vibrational energy (Hartree): 0.13255
Internal energy at 0 K (Hartree): -342.750806
Internal energy at 298.15 K (Hartree): -342.743933
Enthalpy at 298.15 K (Hartree): -342.742989
Free energy at 298.15 K (Hartree): -342.782711
Heat capacity at 298.15 K (cal/mol K): 25.598
Atomization energy at 0 K (kcal/mol): -1568.940672412
Atomization energy at 298.15 K (kcal/mol): -1578.8484120131
Atomization enthalpy at 298.15 K (kcal/mol): -1587.738959525
Atomization free energy at 298.15 K (kcal/mol): -1461.844338891