Molecule SMILES: CC1(CC1(C)C#N)C#N
Rotational constants A, B, C (GHz): 2.0078, 1.69873, 1.09835
Dipole moment mu (Debye): 6.758
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2975
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1131.4882
Zero-point vibrational energy (Hartree): 0.134336
Internal energy at 0 K (Hartree): -380.893131
Internal energy at 298.15 K (Hartree): -380.883656
Enthalpy at 298.15 K (Hartree): -380.882712
Free energy at 298.15 K (Hartree): -380.927091
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -1754.402839889
Atomization energy at 298.15 K (kcal/mol): -1763.5669813251
Atomization enthalpy at 298.15 K (kcal/mol): -1773.049897333
Atomization free energy at 298.15 K (kcal/mol): -1639.4689189581