Molecule SMILES: NC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 4.55165, 1.574, 1.43805
Dipole moment mu (Debye): 3.3052
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 898.9634
Zero-point vibrational energy (Hartree): 0.132081
Internal energy at 0 K (Hartree): -342.762839
Internal energy at 298.15 K (Hartree): -342.755559
Enthalpy at 298.15 K (Hartree): -342.754615
Free energy at 298.15 K (Hartree): -342.79399
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1576.491488209
Atomization energy at 298.15 K (kcal/mol): -1586.143831647
Atomization enthalpy at 298.15 K (kcal/mol): -1595.034379159
Atomization free energy at 298.15 K (kcal/mol): -1468.922012902