Molecule SMILES: c1c(c(c(cn1)O)O)N
Rotational constants A, B, C (GHz): 2.35947, 1.85488, 1.04384
Dipole moment mu (Debye): 3.8821
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1064.7948
Zero-point vibrational energy (Hartree): 0.114566
Internal energy at 0 K (Hartree): -454.002562
Internal energy at 298.15 K (Hartree): -453.994592
Enthalpy at 298.15 K (Hartree): -453.993648
Free energy at 298.15 K (Hartree): -454.03527
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -1550.0626916561
Atomization energy at 298.15 K (kcal/mol): -1558.392873631
Atomization enthalpy at 298.15 K (kcal/mol): -1566.689797629
Atomization free energy at 298.15 K (kcal/mol): -1447.202043885