Molecule SMILES: OC1CC2(CC1N2)C#N
Rotational constants A, B, C (GHz): 3.6742, 1.23367, 1.13711
Dipole moment mu (Debye): 3.2424
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1088.6189
Zero-point vibrational energy (Hartree): 0.138635
Internal energy at 0 K (Hartree): -417.991664
Internal energy at 298.15 K (Hartree): -417.984338
Enthalpy at 298.15 K (Hartree): -417.983394
Free energy at 298.15 K (Hartree): -418.023342
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1679.5573314231
Atomization energy at 298.15 K (kcal/mol): -1690.069362191
Atomization enthalpy at 298.15 K (kcal/mol): -1699.552278199
Atomization free energy at 298.15 K (kcal/mol): -1562.935411282