Molecule SMILES: N#CC1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.57112, 0.96285, 0.90404
Dipole moment mu (Debye): 1.0398
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1229.8597
Zero-point vibrational energy (Hartree): 0.113752
Internal energy at 0 K (Hartree): -379.672612
Internal energy at 298.15 K (Hartree): -379.664859
Enthalpy at 298.15 K (Hartree): -379.663915
Free energy at 298.15 K (Hartree): -379.705181
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1616.367802632
Atomization energy at 298.15 K (kcal/mol): -1624.835409078
Atomization enthalpy at 298.15 K (kcal/mol): -1633.132333076
Atomization free energy at 298.15 K (kcal/mol): -1513.931978454