Molecule SMILES: c1c(nc(nc1O)N)N
Rotational constants A, B, C (GHz): 2.06293, 1.86341, 0.98002
Dipole moment mu (Debye): 1.0733
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1127.0229
Zero-point vibrational energy (Hartree): 0.115887
Internal energy at 0 K (Hartree): -450.222696
Internal energy at 298.15 K (Hartree): -450.214943
Enthalpy at 298.15 K (Hartree): -450.213999
Free energy at 298.15 K (Hartree): -450.254462
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1527.323648023
Atomization energy at 298.15 K (kcal/mol): -1535.789371942
Atomization enthalpy at 298.15 K (kcal/mol): -1544.08629594
Atomization free energy at 298.15 K (kcal/mol): -1423.511696608