Molecule SMILES: CC1(C)C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.88824, 1.5619, 1.11689
Dipole moment mu (Debye): 4.2211
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1178.0641
Zero-point vibrational energy (Hartree): 0.144917
Internal energy at 0 K (Hartree): -364.792137
Internal energy at 298.15 K (Hartree): -364.782433
Enthalpy at 298.15 K (Hartree): -364.781489
Free energy at 298.15 K (Hartree): -364.826251
Heat capacity at 298.15 K (cal/mol K): 35.858
Atomization energy at 0 K (kcal/mol): -1839.6323672871
Atomization energy at 298.15 K (kcal/mol): -1849.5419894151
Atomization enthalpy at 298.15 K (kcal/mol): -1859.617901428
Atomization free energy at 298.15 K (kcal/mol): -1718.4177087751