Molecule SMILES: NC12CCC1C2(N)C#N
Rotational constants A, B, C (GHz): 2.65285, 1.49739, 1.21509
Dipole moment mu (Debye): 5.8127
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1074.9941
Zero-point vibrational energy (Hartree): 0.147947
Internal energy at 0 K (Hartree): -398.095652
Internal energy at 298.15 K (Hartree): -398.086642
Enthalpy at 298.15 K (Hartree): -398.085698
Free energy at 298.15 K (Hartree): -398.128856
Heat capacity at 298.15 K (cal/mol K): 34.291
Atomization energy at 0 K (kcal/mol): -1732.53979882
Atomization energy at 298.15 K (kcal/mol): -1742.883657176
Atomization enthalpy at 298.15 K (kcal/mol): -1752.959569189
Atomization free energy at 298.15 K (kcal/mol): -1610.13789328