Molecule SMILES: c1c2c(on1)NC=NC2
Rotational constants A, B, C (GHz): 3.86627, 1.62026, 1.152
Dipole moment mu (Debye): 1.9685
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 969.1869
Zero-point vibrational energy (Hartree): 0.10447
Internal energy at 0 K (Hartree): -432.869151
Internal energy at 298.15 K (Hartree): -432.862572
Enthalpy at 298.15 K (Hartree): -432.861628
Free energy at 298.15 K (Hartree): -432.90032
Heat capacity at 298.15 K (cal/mol K): 25.211
Atomization energy at 0 K (kcal/mol): -1454.417769876
Atomization energy at 298.15 K (kcal/mol): -1462.732264126
Atomization enthalpy at 298.15 K (kcal/mol): -1470.436192119
Atomization free energy at 298.15 K (kcal/mol): -1357.224783393