Molecule SMILES: C(c1c(nc(o1)N)N)O
Rotational constants A, B, C (GHz): 3.10109, 1.22063, 0.9131
Dipole moment mu (Debye): 3.0652
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.18
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1231.5017
Zero-point vibrational energy (Hartree): 0.125618
Internal energy at 0 K (Hartree): -471.232925
Internal energy at 298.15 K (Hartree): -471.224104
Enthalpy at 298.15 K (Hartree): -471.22316
Free energy at 298.15 K (Hartree): -471.266458
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1545.670756165
Atomization energy at 298.15 K (kcal/mol): -1554.354853216
Atomization enthalpy at 298.15 K (kcal/mol): -1563.244773219
Atomization free energy at 298.15 K (kcal/mol): -1436.334215514