Molecule SMILES: CC1CC1C(C#N)C#N
Rotational constants A, B, C (GHz): 2.13759, 1.31899, 0.9023
Dipole moment mu (Debye): 4.8311
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.3093
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1284.2133
Zero-point vibrational energy (Hartree): 0.135187
Internal energy at 0 K (Hartree): -380.879008
Internal energy at 298.15 K (Hartree): -380.86974
Enthalpy at 298.15 K (Hartree): -380.868796
Free energy at 298.15 K (Hartree): -380.913793
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1745.5405302821
Atomization energy at 298.15 K (kcal/mol): -1754.8345660811
Atomization enthalpy at 298.15 K (kcal/mol): -1764.317482089
Atomization free energy at 298.15 K (kcal/mol): -1631.1243042761