Molecule SMILES: CC(C)(CC#N)C1CC1
Rotational constants A, B, C (GHz): 3.29292, 0.96866, 0.9173
Dipole moment mu (Debye): 4.0479
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1381.9239
Zero-point vibrational energy (Hartree): 0.192774
Internal energy at 0 K (Hartree): -367.225089
Internal energy at 298.15 K (Hartree): -367.215032
Enthalpy at 298.15 K (Hartree): -367.214088
Free energy at 298.15 K (Hartree): -367.259971
Heat capacity at 298.15 K (cal/mol K): 37.833
Atomization energy at 0 K (kcal/mol): -2110.6284040271
Atomization energy at 298.15 K (kcal/mol): -2123.8707264541
Atomization enthalpy at 298.15 K (kcal/mol): -2136.318622487
Atomization free energy at 298.15 K (kcal/mol): -1963.1537488831