Molecule SMILES: C1CC(C=C1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.20208, 1.5819, 1.20271
Dipole moment mu (Debye): 5.1296
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1063.0813
Zero-point vibrational energy (Hartree): 0.113583
Internal energy at 0 K (Hartree): -379.701669
Internal energy at 298.15 K (Hartree): -379.693647
Enthalpy at 298.15 K (Hartree): -379.692703
Free energy at 298.15 K (Hartree): -379.734599
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1634.601331645
Atomization energy at 298.15 K (kcal/mol): -1642.9001381701
Atomization enthalpy at 298.15 K (kcal/mol): -1651.197062168
Atomization free energy at 298.15 K (kcal/mol): -1532.392038216