Molecule SMILES: C(=Nc1c([nH]nn1)N)N
Rotational constants A, B, C (GHz): 3.46372, 1.09742, 0.8352
Dipole moment mu (Debye): 3.9005
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1299.3572
Zero-point vibrational energy (Hartree): 0.114826
Internal energy at 0 K (Hartree): -446.309551
Internal energy at 298.15 K (Hartree): -446.301069
Enthalpy at 298.15 K (Hartree): -446.300124
Free energy at 298.15 K (Hartree): -446.342827
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1420.950832379
Atomization energy at 298.15 K (kcal/mol): -1428.958474728
Atomization enthalpy at 298.15 K (kcal/mol): -1437.254771217
Atomization free energy at 298.15 K (kcal/mol): -1317.726229388