Molecule SMILES: CC(C#N)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.0519, 1.38264, 0.87944
Dipole moment mu (Debye): 3.857
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1368.4351
Zero-point vibrational energy (Hartree): 0.193077
Internal energy at 0 K (Hartree): -367.2248
Internal energy at 298.15 K (Hartree): -367.214636
Enthalpy at 298.15 K (Hartree): -367.213692
Free energy at 298.15 K (Hartree): -367.260132
Heat capacity at 298.15 K (cal/mol K): 37.513
Atomization energy at 0 K (kcal/mol): -2110.447053926
Atomization energy at 298.15 K (kcal/mol): -2123.62223289
Atomization enthalpy at 298.15 K (kcal/mol): -2136.070128923
Atomization free energy at 298.15 K (kcal/mol): -1963.254777832