Molecule SMILES: CC(=N)Nc1ccon1
Rotational constants A, B, C (GHz): 4.90433, 0.98193, 0.82232
Dipole moment mu (Debye): 2.8646
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1341.3837
Zero-point vibrational energy (Hartree): 0.125252
Internal energy at 0 K (Hartree): -434.073135
Internal energy at 298.15 K (Hartree): -434.06485
Enthalpy at 298.15 K (Hartree): -434.063906
Free energy at 298.15 K (Hartree): -434.106896
Heat capacity at 298.15 K (cal/mol K): 30.099
Atomization energy at 0 K (kcal/mol): -1582.076945818
Atomization energy at 298.15 K (kcal/mol): -1591.098015202
Atomization enthalpy at 298.15 K (kcal/mol): -1599.987935205
Atomization free energy at 298.15 K (kcal/mol): -1473.139500891