Molecule SMILES: CC1C(C)C1(C#N)C#N
Rotational constants A, B, C (GHz): 1.97722, 1.39802, 1.20799
Dipole moment mu (Debye): 5.2513
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1155.6215
Zero-point vibrational energy (Hartree): 0.134661
Internal energy at 0 K (Hartree): -380.892325
Internal energy at 298.15 K (Hartree): -380.882793
Enthalpy at 298.15 K (Hartree): -380.881849
Free energy at 298.15 K (Hartree): -380.926518
Heat capacity at 298.15 K (cal/mol K): 33.967
Atomization energy at 0 K (kcal/mol): -1753.8970676351
Atomization energy at 298.15 K (kcal/mol): -1763.0254410581
Atomization enthalpy at 298.15 K (kcal/mol): -1772.508357066
Atomization free energy at 298.15 K (kcal/mol): -1639.1093563011