Molecule SMILES: CN1CC(O)(C#N)C1=N
Rotational constants A, B, C (GHz): 2.6014, 1.24758, 1.18091
Dipole moment mu (Debye): 5.5882
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1137.8216
Zero-point vibrational energy (Hartree): 0.122983
Internal energy at 0 K (Hartree): -434.060022
Internal energy at 298.15 K (Hartree): -434.050648
Enthalpy at 298.15 K (Hartree): -434.049704
Free energy at 298.15 K (Hartree): -434.094531
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -1573.848420301
Atomization energy at 298.15 K (kcal/mol): -1582.186132384
Atomization enthalpy at 298.15 K (kcal/mol): -1591.076052387
Atomization free energy at 298.15 K (kcal/mol): -1465.380352106