Molecule SMILES: CNc1c(nc(o1)N)N
Rotational constants A, B, C (GHz): 2.37205, 1.43061, 0.92803
Dipole moment mu (Debye): 0.6793
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1246.7897
Zero-point vibrational energy (Hartree): 0.137481
Internal energy at 0 K (Hartree): -451.347182
Internal energy at 298.15 K (Hartree): -451.33793
Enthalpy at 298.15 K (Hartree): -451.336985
Free energy at 298.15 K (Hartree): -451.381233
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1605.097113483
Atomization energy at 298.15 K (kcal/mol): -1614.399306899
Atomization enthalpy at 298.15 K (kcal/mol): -1623.8815953981
Atomization free energy at 298.15 K (kcal/mol): -1489.348058361