Molecule SMILES: N#CC12CC3C1CCC23
Rotational constants A, B, C (GHz): 2.66036, 1.70881, 1.35669
Dipole moment mu (Debye): 4.2463
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 995.8513
Zero-point vibrational energy (Hartree): 0.150836
Internal energy at 0 K (Hartree): -364.801441
Internal energy at 298.15 K (Hartree): -364.794508
Enthalpy at 298.15 K (Hartree): -364.793564
Free energy at 298.15 K (Hartree): -364.832747
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1845.470711023
Atomization energy at 298.15 K (kcal/mol): -1857.1191605901
Atomization enthalpy at 298.15 K (kcal/mol): -1867.195072603
Atomization free energy at 298.15 K (kcal/mol): -1722.494007239