Molecule SMILES: CC1(C)C2C(CN12)C#N
Rotational constants A, B, C (GHz): 3.92837, 1.02536, 0.97341
Dipole moment mu (Debye): 4.4418
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1279.7409
Zero-point vibrational energy (Hartree): 0.158773
Internal energy at 0 K (Hartree): -382.044184
Internal energy at 298.15 K (Hartree): -382.035382
Enthalpy at 298.15 K (Hartree): -382.034438
Free energy at 298.15 K (Hartree): -382.077337
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1848.847336952
Atomization energy at 298.15 K (kcal/mol): -1860.2108974331
Atomization enthalpy at 298.15 K (kcal/mol): -1870.879805451
Atomization free energy at 298.15 K (kcal/mol): -1720.0360544861