Molecule SMILES: CC(C)C1CC(C1)C#N
Rotational constants A, B, C (GHz): 3.5541, 0.8392, 0.77728
Dipole moment mu (Debye): 4.2623
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2986
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1558.455
Zero-point vibrational energy (Hartree): 0.193657
Internal energy at 0 K (Hartree): -367.231761
Internal energy at 298.15 K (Hartree): -367.221922
Enthalpy at 298.15 K (Hartree): -367.220978
Free energy at 298.15 K (Hartree): -367.266843
Heat capacity at 298.15 K (cal/mol K): 36.436
Atomization energy at 0 K (kcal/mol): -2114.8151440751
Atomization energy at 298.15 K (kcal/mol): -2128.1942634641
Atomization enthalpy at 298.15 K (kcal/mol): -2140.642159497
Atomization free energy at 298.15 K (kcal/mol): -1967.4659907311