Molecule SMILES: CN1C=C(C)OC1=N
Rotational constants A, B, C (GHz): 3.97951, 1.75972, 1.23915
Dipole moment mu (Debye): 3.3323
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 969.2288
Zero-point vibrational energy (Hartree): 0.130288
Internal energy at 0 K (Hartree): -379.954522
Internal energy at 298.15 K (Hartree): -379.946301
Enthalpy at 298.15 K (Hartree): -379.945357
Free energy at 298.15 K (Hartree): -379.987601
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1560.098443093
Atomization energy at 298.15 K (kcal/mol): -1569.159673053
Atomization enthalpy at 298.15 K (kcal/mol): -1578.050220565
Atomization free energy at 298.15 K (kcal/mol): -1453.482781466