Molecule SMILES: CCCC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.2709, 0.96466, 0.71613
Dipole moment mu (Debye): 3.9381
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1644.6171
Zero-point vibrational energy (Hartree): 0.193458
Internal energy at 0 K (Hartree): -367.225867
Internal energy at 298.15 K (Hartree): -367.215633
Enthalpy at 298.15 K (Hartree): -367.214688
Free energy at 298.15 K (Hartree): -367.2619
Heat capacity at 298.15 K (cal/mol K): 36.868
Atomization energy at 0 K (kcal/mol): -2111.116606029
Atomization energy at 298.15 K (kcal/mol): -2124.2478593631
Atomization enthalpy at 298.15 K (kcal/mol): -2136.695127887
Atomization free energy at 298.15 K (kcal/mol): -1964.3642137441