Molecule SMILES: CC(=N)Nc1ccno1
Rotational constants A, B, C (GHz): 4.92336, 1.01003, 0.84251
Dipole moment mu (Debye): 5.1827
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1319.1739
Zero-point vibrational energy (Hartree): 0.124867
Internal energy at 0 K (Hartree): -434.069684
Internal energy at 298.15 K (Hartree): -434.06131
Enthalpy at 298.15 K (Hartree): -434.060366
Free energy at 298.15 K (Hartree): -434.103772
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1579.911412259
Atomization energy at 298.15 K (kcal/mol): -1588.876633342
Atomization enthalpy at 298.15 K (kcal/mol): -1597.766553345
Atomization free energy at 298.15 K (kcal/mol): -1471.179162775