Molecule SMILES: CC1(C)CC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.38872, 1.20809, 1.06723
Dipole moment mu (Debye): 4.7659
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1186.7068
Zero-point vibrational energy (Hartree): 0.158488
Internal energy at 0 K (Hartree): -382.05025
Internal energy at 298.15 K (Hartree): -382.04148
Enthalpy at 298.15 K (Hartree): -382.040536
Free energy at 298.15 K (Hartree): -382.083184
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1852.6538065461
Atomization energy at 298.15 K (kcal/mol): -1864.0374473151
Atomization enthalpy at 298.15 K (kcal/mol): -1874.706355333
Atomization free energy at 298.15 K (kcal/mol): -1723.7050996091