Molecule SMILES: CC(C)CC(C)(C)C#N
Rotational constants A, B, C (GHz): 2.17985, 1.12125, 0.92039
Dipole moment mu (Debye): 3.871
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.3026
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 1444.88
Zero-point vibrational energy (Hartree): 0.214864
Internal energy at 0 K (Hartree): -368.447403
Internal energy at 298.15 K (Hartree): -368.436157
Enthalpy at 298.15 K (Hartree): -368.435213
Free energy at 298.15 K (Hartree): -368.483432
Heat capacity at 298.15 K (cal/mol K): 41.604
Atomization energy at 0 K (kcal/mol): -2249.7898199391
Atomization energy at 298.15 K (kcal/mol): -2264.0631396531
Atomization enthalpy at 298.15 K (kcal/mol): -2277.697027696
Atomization free energy at 298.15 K (kcal/mol): -2089.6639558461