Molecule SMILES: COC(C)C(C)C#N
Rotational constants A, B, C (GHz): 3.45643, 1.32634, 1.02594
Dipole moment mu (Debye): 3.8275
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1163.4519
Zero-point vibrational energy (Hartree): 0.163103
Internal energy at 0 K (Hartree): -365.077516
Internal energy at 298.15 K (Hartree): -365.067717
Enthalpy at 298.15 K (Hartree): -365.066773
Free energy at 298.15 K (Hartree): -365.112294
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1785.5398364691
Atomization energy at 298.15 K (kcal/mol): -1796.277142968
Atomization enthalpy at 298.15 K (kcal/mol): -1806.946678495
Atomization free energy at 298.15 K (kcal/mol): -1660.241976894