Molecule SMILES: c1(c(c([nH]c1O)O)N)N
Rotational constants A, B, C (GHz): 2.39879, 1.5375, 0.94634
Dipole moment mu (Debye): 2.2671
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.1553
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1169.0877
Zero-point vibrational energy (Hartree): 0.125021
Internal energy at 0 K (Hartree): -471.213606
Internal energy at 298.15 K (Hartree): -471.204235
Enthalpy at 298.15 K (Hartree): -471.203291
Free energy at 298.15 K (Hartree): -471.246948
Heat capacity at 298.15 K (cal/mol K): 35.03
Atomization energy at 0 K (kcal/mol): -1533.547909794
Atomization energy at 298.15 K (kcal/mol): -1541.886876895
Atomization enthalpy at 298.15 K (kcal/mol): -1550.776796898
Atomization free energy at 298.15 K (kcal/mol): -1424.091514924