Molecule SMILES: OC1(CNC11CC1)C#N
Rotational constants A, B, C (GHz): 2.30014, 1.49156, 1.38171
Dipole moment mu (Debye): 1.6632
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1041.9966
Zero-point vibrational energy (Hartree): 0.135183
Internal energy at 0 K (Hartree): -417.970367
Internal energy at 298.15 K (Hartree): -417.96167
Enthalpy at 298.15 K (Hartree): -417.960726
Free energy at 298.15 K (Hartree): -418.004008
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1666.1932722501
Atomization energy at 298.15 K (kcal/mol): -1675.844988179
Atomization enthalpy at 298.15 K (kcal/mol): -1685.327904187
Atomization free energy at 298.15 K (kcal/mol): -1550.803152276