Molecule SMILES: CC1(CC1)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.24675, 1.5231, 1.22335
Dipole moment mu (Debye): 4.9748
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1114.62
Zero-point vibrational energy (Hartree): 0.158824
Internal energy at 0 K (Hartree): -382.044276
Internal energy at 298.15 K (Hartree): -382.035305
Enthalpy at 298.15 K (Hartree): -382.034361
Free energy at 298.15 K (Hartree): -382.077942
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1848.9050677801
Atomization energy at 298.15 K (kcal/mol): -1860.1625792401
Atomization enthalpy at 298.15 K (kcal/mol): -1870.831487258
Atomization free energy at 298.15 K (kcal/mol): -1720.4156974311