Molecule SMILES: CC(C)C(C#N)C1CC1
Rotational constants A, B, C (GHz): 1.90815, 1.42025, 0.86928
Dipole moment mu (Debye): 3.9879
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2956
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1385.8068
Zero-point vibrational energy (Hartree): 0.193052
Internal energy at 0 K (Hartree): -367.225016
Internal energy at 298.15 K (Hartree): -367.214879
Enthalpy at 298.15 K (Hartree): -367.213935
Free energy at 298.15 K (Hartree): -367.260192
Heat capacity at 298.15 K (cal/mol K): 37.49
Atomization energy at 0 K (kcal/mol): -2110.58259587
Atomization energy at 298.15 K (kcal/mol): -2123.7747175771
Atomization enthalpy at 298.15 K (kcal/mol): -2136.22261361
Atomization free energy at 298.15 K (kcal/mol): -1963.2924283721