Molecule SMILES: OC1CNC11CC1C#N
Rotational constants A, B, C (GHz): 2.60238, 1.2576, 1.12356
Dipole moment mu (Debye): 4.5708
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1146.7632
Zero-point vibrational energy (Hartree): 0.135937
Internal energy at 0 K (Hartree): -417.975417
Internal energy at 298.15 K (Hartree): -417.966815
Enthalpy at 298.15 K (Hartree): -417.965871
Free energy at 298.15 K (Hartree): -418.009298
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1669.3621927
Atomization energy at 298.15 K (kcal/mol): -1679.073521984
Atomization enthalpy at 298.15 K (kcal/mol): -1688.556437992
Atomization free energy at 298.15 K (kcal/mol): -1554.122674886