Molecule SMILES: CN1CC(C)(C)C1C#N
Rotational constants A, B, C (GHz): 1.78412, 1.66382, 1.07879
Dipole moment mu (Debye): 4.3133
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1233.0869
Zero-point vibrational energy (Hartree): 0.180926
Internal energy at 0 K (Hartree): -383.270677
Internal energy at 298.15 K (Hartree): -383.260794
Enthalpy at 298.15 K (Hartree): -383.25985
Free energy at 298.15 K (Hartree): -383.304957
Heat capacity at 298.15 K (cal/mol K): 36.699
Atomization energy at 0 K (kcal/mol): -1990.631112975
Atomization energy at 298.15 K (kcal/mol): -2003.093441715
Atomization enthalpy at 298.15 K (kcal/mol): -2014.948341743
Atomization free energy at 298.15 K (kcal/mol): -1849.15607138