Molecule SMILES: c1nc(c(c(n1)O)O)N
Rotational constants A, B, C (GHz): 2.49065, 1.88502, 1.0735
Dipole moment mu (Debye): 1.9435
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1024.1434
Zero-point vibrational energy (Hartree): 0.103221
Internal energy at 0 K (Hartree): -470.080473
Internal energy at 298.15 K (Hartree): -470.072794
Enthalpy at 298.15 K (Hartree): -470.07185
Free energy at 298.15 K (Hartree): -470.112192
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1450.348374011
Atomization energy at 298.15 K (kcal/mol): -1457.971980852
Atomization enthalpy at 298.15 K (kcal/mol): -1465.675908845
Atomization free energy at 298.15 K (kcal/mol): -1353.244493806