Molecule SMILES: CNc1cc(oc1N)N
Rotational constants A, B, C (GHz): 2.49496, 1.30285, 0.87736
Dipole moment mu (Debye): 1.9733
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.1597
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1312.3623
Zero-point vibrational energy (Hartree): 0.148497
Internal energy at 0 K (Hartree): -435.277586
Internal energy at 298.15 K (Hartree): -435.268106
Enthalpy at 298.15 K (Hartree): -435.267162
Free energy at 298.15 K (Hartree): -435.311736
Heat capacity at 298.15 K (cal/mol K): 35.083
Atomization energy at 0 K (kcal/mol): -1710.029168463
Atomization energy at 298.15 K (kcal/mol): -1720.07747008
Atomization enthalpy at 298.15 K (kcal/mol): -1730.153382093
Atomization free energy at 298.15 K (kcal/mol): -1587.964862765