Molecule SMILES: CN1CC2(CCC12)C#N
Rotational constants A, B, C (GHz): 2.62794, 1.39856, 1.10212
Dipole moment mu (Debye): 3.7215
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1160.6362
Zero-point vibrational energy (Hartree): 0.159794
Internal energy at 0 K (Hartree): -382.046619
Internal energy at 298.15 K (Hartree): -382.038152
Enthalpy at 298.15 K (Hartree): -382.037208
Free energy at 298.15 K (Hartree): -382.079747
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1850.3753213671
Atomization energy at 298.15 K (kcal/mol): -1861.9490973631
Atomization enthalpy at 298.15 K (kcal/mol): -1872.618005381
Atomization free energy at 298.15 K (kcal/mol): -1721.548351176