Molecule SMILES: COC(C)C(C)CC#N
Rotational constants A, B, C (GHz): 3.58235, 0.8013, 0.6893
Dipole moment mu (Debye): 4.8239
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1652.1346
Zero-point vibrational energy (Hartree): 0.191434
Internal energy at 0 K (Hartree): -404.363873
Internal energy at 298.15 K (Hartree): -404.352811
Enthalpy at 298.15 K (Hartree): -404.351867
Free energy at 298.15 K (Hartree): -404.400615
Heat capacity at 298.15 K (cal/mol K): 39.06
Atomization energy at 0 K (kcal/mol): -2061.0407603201
Atomization energy at 298.15 K (kcal/mol): -2073.6518086931
Atomization enthalpy at 298.15 K (kcal/mol): -2086.099704726
Atomization free energy at 298.15 K (kcal/mol): -1914.4772482441