Molecule SMILES: C1CC(C1)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.15515, 1.42792, 1.04751
Dipole moment mu (Debye): 5.9805
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.321
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1175.9264
Zero-point vibrational energy (Hartree): 0.136343
Internal energy at 0 K (Hartree): -380.89028
Internal energy at 298.15 K (Hartree): -380.8816
Enthalpy at 298.15 K (Hartree): -380.880656
Free energy at 298.15 K (Hartree): -380.92407
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1752.6138117301
Atomization energy at 298.15 K (kcal/mol): -1762.2768228211
Atomization enthalpy at 298.15 K (kcal/mol): -1771.759738829
Atomization free energy at 298.15 K (kcal/mol): -1637.573214269