Molecule SMILES: C1CC(C1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.52888, 2.12623, 1.41578
Dipole moment mu (Debye): 4.7892
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.3253
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 885.895
Zero-point vibrational energy (Hartree): 0.107866
Internal energy at 0 K (Hartree): -341.596246
Internal energy at 298.15 K (Hartree): -341.588808
Enthalpy at 298.15 K (Hartree): -341.587864
Free energy at 298.15 K (Hartree): -341.628156
Heat capacity at 298.15 K (cal/mol K): 26.747
Atomization energy at 0 K (kcal/mol): -1472.295501286
Atomization energy at 298.15 K (kcal/mol): -1480.071592814
Atomization enthalpy at 298.15 K (kcal/mol): -1487.776148316
Atomization free energy at 298.15 K (kcal/mol): -1378.573267082