Molecule SMILES: c1c2c(on1)N=CNC2
Rotational constants A, B, C (GHz): 3.82669, 1.65404, 1.16321
Dipole moment mu (Debye): 6.6336
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 963.3039
Zero-point vibrational energy (Hartree): 0.105298
Internal energy at 0 K (Hartree): -432.875587
Internal energy at 298.15 K (Hartree): -432.869168
Enthalpy at 298.15 K (Hartree): -432.868224
Free energy at 298.15 K (Hartree): -432.906641
Heat capacity at 298.15 K (cal/mol K): 24.527
Atomization energy at 0 K (kcal/mol): -1458.4564178
Atomization energy at 298.15 K (kcal/mol): -1466.87131349
Atomization enthalpy at 298.15 K (kcal/mol): -1474.575241483
Atomization free energy at 298.15 K (kcal/mol): -1361.191267782