Molecule SMILES: c1nc(nc(n1)N)N
Rotational constants A, B, C (GHz): 4.14753, 2.0335, 1.36517
Dipole moment mu (Debye): 2.235
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 833.5178
Zero-point vibrational energy (Hartree): 0.099262
Internal energy at 0 K (Hartree): -391.049543
Internal energy at 298.15 K (Hartree): -391.042612
Enthalpy at 298.15 K (Hartree): -391.041668
Free energy at 298.15 K (Hartree): -391.080314
Heat capacity at 298.15 K (cal/mol K): 26.005
Atomization energy at 0 K (kcal/mol): -1310.588314513
Atomization energy at 298.15 K (kcal/mol): -1317.792117833
Atomization enthalpy at 298.15 K (kcal/mol): -1324.90367733
Atomization free energy at 298.15 K (kcal/mol): -1221.912507687