Molecule SMILES: CC1(CC2(CN2)C1)C#N
Rotational constants A, B, C (GHz): 2.90496, 1.22799, 1.0198
Dipole moment mu (Debye): 3.3736
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1219.2271
Zero-point vibrational energy (Hartree): 0.159264
Internal energy at 0 K (Hartree): -382.052167
Internal energy at 298.15 K (Hartree): -382.043423
Enthalpy at 298.15 K (Hartree): -382.042479
Free energy at 298.15 K (Hartree): -382.085695
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -1853.856741299
Atomization energy at 298.15 K (kcal/mol): -1865.2566973021
Atomization enthalpy at 298.15 K (kcal/mol): -1875.92560532
Atomization free energy at 298.15 K (kcal/mol): -1725.2807747081