Molecule SMILES: c1nc(c(c(n1)O)N)O
Rotational constants A, B, C (GHz): 2.48793, 1.8798, 1.07196
Dipole moment mu (Debye): 1.4736
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1023.706
Zero-point vibrational energy (Hartree): 0.103738
Internal energy at 0 K (Hartree): -470.083019
Internal energy at 298.15 K (Hartree): -470.075574
Enthalpy at 298.15 K (Hartree): -470.07463
Free energy at 298.15 K (Hartree): -470.114587
Heat capacity at 298.15 K (cal/mol K): 29.081
Atomization energy at 0 K (kcal/mol): -1451.946011925
Atomization energy at 298.15 K (kcal/mol): -1459.7164558721
Atomization enthalpy at 298.15 K (kcal/mol): -1467.420383865
Atomization free energy at 298.15 K (kcal/mol): -1354.747377861