Molecule SMILES: NC1C(C#N)C11CCO1
Rotational constants A, B, C (GHz): 2.58651, 1.33256, 1.12451
Dipole moment mu (Debye): 3.6272
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1132.0736
Zero-point vibrational energy (Hartree): 0.135899
Internal energy at 0 K (Hartree): -417.9748
Internal energy at 298.15 K (Hartree): -417.965983
Enthalpy at 298.15 K (Hartree): -417.965039
Free energy at 298.15 K (Hartree): -418.008692
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1668.975019647
Atomization energy at 298.15 K (kcal/mol): -1678.551434496
Atomization enthalpy at 298.15 K (kcal/mol): -1688.034350504
Atomization free energy at 298.15 K (kcal/mol): -1553.742404432