Molecule SMILES: N#CC1CCC11CC1
Rotational constants A, B, C (GHz): 2.99995, 1.93348, 1.36353
Dipole moment mu (Debye): 4.0515
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 928.6327
Zero-point vibrational energy (Hartree): 0.143014
Internal energy at 0 K (Hartree): -326.719604
Internal energy at 298.15 K (Hartree): -326.712138
Enthalpy at 298.15 K (Hartree): -326.711194
Free energy at 298.15 K (Hartree): -326.751521
Heat capacity at 298.15 K (cal/mol K): 28.19
Atomization energy at 0 K (kcal/mol): -1697.965307938
Atomization energy at 298.15 K (kcal/mol): -1708.390114955
Atomization enthalpy at 298.15 K (kcal/mol): -1717.873658472
Atomization free energy at 298.15 K (kcal/mol): -1584.499130558