Molecule SMILES: CC12CC1C1(CN21)C#N
Rotational constants A, B, C (GHz): 3.32253, 1.26203, 1.20734
Dipole moment mu (Debye): 4.699
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1098.5795
Zero-point vibrational energy (Hartree): 0.135388
Internal energy at 0 K (Hartree): -380.802108
Internal energy at 298.15 K (Hartree): -380.794166
Enthalpy at 298.15 K (Hartree): -380.793222
Free energy at 298.15 K (Hartree): -380.834322
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1697.285088182
Atomization energy at 298.15 K (kcal/mol): -1707.4112009151
Atomization enthalpy at 298.15 K (kcal/mol): -1716.894116923
Atomization free energy at 298.15 K (kcal/mol): -1581.2555365371