Molecule SMILES: c1nc(c(c(n1)O)N)N
Rotational constants A, B, C (GHz): 2.46318, 1.87542, 1.06852
Dipole moment mu (Debye): 2.2042
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1044.6897
Zero-point vibrational energy (Hartree): 0.116298
Internal energy at 0 K (Hartree): -450.202521
Internal energy at 298.15 K (Hartree): -450.194819
Enthalpy at 298.15 K (Hartree): -450.193875
Free energy at 298.15 K (Hartree): -450.234317
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1514.663653948
Atomization energy at 298.15 K (kcal/mol): -1523.161380826
Atomization enthalpy at 298.15 K (kcal/mol): -1531.458304824
Atomization free energy at 298.15 K (kcal/mol): -1410.870527803