Molecule SMILES: CN1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 3.43753, 1.89485, 1.5291
Dipole moment mu (Debye): 3.6264
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 857.6118
Zero-point vibrational energy (Hartree): 0.131199
Internal energy at 0 K (Hartree): -342.747309
Internal energy at 298.15 K (Hartree): -342.740017
Enthalpy at 298.15 K (Hartree): -342.739072
Free energy at 298.15 K (Hartree): -342.778758
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1566.746273439
Atomization energy at 298.15 K (kcal/mol): -1576.3910867691
Atomization enthalpy at 298.15 K (kcal/mol): -1585.281006772
Atomization free energy at 298.15 K (kcal/mol): -1459.363795814