Molecule SMILES: NC1(CN2CC1C2)C#N
Rotational constants A, B, C (GHz): 2.92016, 1.55141, 1.32396
Dipole moment mu (Debye): 2.6459
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1006.0819
Zero-point vibrational energy (Hartree): 0.150855
Internal energy at 0 K (Hartree): -398.098142
Internal energy at 298.15 K (Hartree): -398.0906
Enthalpy at 298.15 K (Hartree): -398.089656
Free energy at 298.15 K (Hartree): -398.129828
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1734.10229623
Atomization energy at 298.15 K (kcal/mol): -1745.367337798
Atomization enthalpy at 298.15 K (kcal/mol): -1755.443249811
Atomization free energy at 298.15 K (kcal/mol): -1610.747832028