Molecule SMILES: OC1CC2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.86062, 1.52982, 1.22605
Dipole moment mu (Debye): 2.0671
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1080.0911
Zero-point vibrational energy (Hartree): 0.171707
Internal energy at 0 K (Hartree): -403.082751
Internal energy at 298.15 K (Hartree): -403.074659
Enthalpy at 298.15 K (Hartree): -403.073715
Free energy at 298.15 K (Hartree): -403.115351
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1884.976795136
Atomization energy at 298.15 K (kcal/mol): -1897.674439751
Atomization enthalpy at 298.15 K (kcal/mol): -1908.936343774
Atomization free energy at 298.15 K (kcal/mol): -1749.185102554