Molecule SMILES: c1(c(nc(o1)N)O)N
Rotational constants A, B, C (GHz): 3.58145, 1.89765, 1.25026
Dipole moment mu (Debye): 2.7987
Isotropic polarizability alpha (Bohr^3): 57.7
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 897.074
Zero-point vibrational energy (Hartree): 0.096804
Internal energy at 0 K (Hartree): -431.947295
Internal energy at 298.15 K (Hartree): -431.93986
Enthalpy at 298.15 K (Hartree): -431.938916
Free energy at 298.15 K (Hartree): -431.97847
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1270.626031357
Atomization energy at 298.15 K (kcal/mol): -1277.513570141
Atomization enthalpy at 298.15 K (kcal/mol): -1284.625129638
Atomization free energy at 298.15 K (kcal/mol): -1182.307904661