Molecule SMILES: OCC1CC11CC2CN12
Rotational constants A, B, C (GHz): 2.68044, 1.35865, 1.1451
Dipole moment mu (Debye): 0.7542
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1151.8635
Zero-point vibrational energy (Hartree): 0.171173
Internal energy at 0 K (Hartree): -403.078087
Internal energy at 298.15 K (Hartree): -403.06962
Enthalpy at 298.15 K (Hartree): -403.068676
Free energy at 298.15 K (Hartree): -403.111185
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1882.05009316
Atomization energy at 298.15 K (kcal/mol): -1894.5124219
Atomization enthalpy at 298.15 K (kcal/mol): -1905.774325923
Atomization free energy at 298.15 K (kcal/mol): -1746.5709000601