Molecule SMILES: CN1CC2(CC12C)C#N
Rotational constants A, B, C (GHz): 2.98961, 1.28523, 1.08984
Dipole moment mu (Debye): 4.4994
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1174.652
Zero-point vibrational energy (Hartree): 0.158403
Internal energy at 0 K (Hartree): -382.049299
Internal energy at 298.15 K (Hartree): -382.040228
Enthalpy at 298.15 K (Hartree): -382.039284
Free energy at 298.15 K (Hartree): -382.082757
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1852.0570454871
Atomization energy at 298.15 K (kcal/mol): -1863.2518060471
Atomization enthalpy at 298.15 K (kcal/mol): -1873.920714065
Atomization free energy at 298.15 K (kcal/mol): -1723.4371532661