Molecule SMILES: CN1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.70803, 1.97733, 1.37807
Dipole moment mu (Debye): 4.5939
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 892.5884
Zero-point vibrational energy (Hartree): 0.094628
Internal energy at 0 K (Hartree): -357.625179
Internal energy at 298.15 K (Hartree): -357.617403
Enthalpy at 298.15 K (Hartree): -357.616458
Free energy at 298.15 K (Hartree): -357.657255
Heat capacity at 298.15 K (cal/mol K): 27.423
Atomization energy at 0 K (kcal/mol): -1341.847047839
Atomization energy at 298.15 K (kcal/mol): -1348.5218610721
Atomization enthalpy at 298.15 K (kcal/mol): -1355.63279306
Atomization free energy at 298.15 K (kcal/mol): -1254.606354096