Molecule SMILES: CC(C#N)C1CC(C)C1
Rotational constants A, B, C (GHz): 3.16484, 0.90907, 0.75623
Dipole moment mu (Debye): 4.0995
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1560.1891
Zero-point vibrational energy (Hartree): 0.193696
Internal energy at 0 K (Hartree): -367.232694
Internal energy at 298.15 K (Hartree): -367.222813
Enthalpy at 298.15 K (Hartree): -367.221868
Free energy at 298.15 K (Hartree): -367.267794
Heat capacity at 298.15 K (cal/mol K): 36.531
Atomization energy at 0 K (kcal/mol): -2115.400609972
Atomization energy at 298.15 K (kcal/mol): -2128.753373983
Atomization enthalpy at 298.15 K (kcal/mol): -2141.200642507
Atomization free energy at 298.15 K (kcal/mol): -1968.06275179