Molecule SMILES: CC(C)C1CC1(N)C#N
Rotational constants A, B, C (GHz): 2.77054, 0.98881, 0.94526
Dipole moment mu (Debye): 5.0861
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1389.5456
Zero-point vibrational energy (Hartree): 0.181097
Internal energy at 0 K (Hartree): -383.271613
Internal energy at 298.15 K (Hartree): -383.261213
Enthalpy at 298.15 K (Hartree): -383.260268
Free energy at 298.15 K (Hartree): -383.306783
Heat capacity at 298.15 K (cal/mol K): 38.27
Atomization energy at 0 K (kcal/mol): -1991.2184613991
Atomization energy at 298.15 K (kcal/mol): -2003.3563679861
Atomization enthalpy at 298.15 K (kcal/mol): -2015.210640505
Atomization free energy at 298.15 K (kcal/mol): -1850.3019028141