Molecule SMILES: COC(C)(CCO)C#N
Rotational constants A, B, C (GHz): 2.1455, 1.05643, 0.96382
Dipole moment mu (Debye): 2.6022
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1379.4352
Zero-point vibrational energy (Hartree): 0.167527
Internal energy at 0 K (Hartree): -440.283133
Internal energy at 298.15 K (Hartree): -440.272131
Enthalpy at 298.15 K (Hartree): -440.271187
Free energy at 298.15 K (Hartree): -440.31939
Heat capacity at 298.15 K (cal/mol K): 38.468
Atomization energy at 0 K (kcal/mol): -1874.0424508111
Atomization energy at 298.15 K (kcal/mol): -1884.913416727
Atomization enthalpy at 298.15 K (kcal/mol): -1896.17532075
Atomization free energy at 298.15 K (kcal/mol): -1740.2895349701