Molecule SMILES: C1CC1CC(C#N)C#N
Rotational constants A, B, C (GHz): 2.76746, 1.04336, 0.80075
Dipole moment mu (Debye): 4.5772
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.3043
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1391.241
Zero-point vibrational energy (Hartree): 0.135734
Internal energy at 0 K (Hartree): -380.878209
Internal energy at 298.15 K (Hartree): -380.869151
Enthalpy at 298.15 K (Hartree): -380.868206
Free energy at 298.15 K (Hartree): -380.912942
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1745.0391505911
Atomization energy at 298.15 K (kcal/mol): -1754.4649632801
Atomization enthalpy at 298.15 K (kcal/mol): -1763.947251779
Atomization free energy at 298.15 K (kcal/mol): -1630.590294117