Molecule SMILES: c1c(nc(c(n1)O)O)N
Rotational constants A, B, C (GHz): 3.16647, 1.45354, 0.99712
Dipole moment mu (Debye): 2.5871
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1096.0323
Zero-point vibrational energy (Hartree): 0.10286
Internal energy at 0 K (Hartree): -470.073027
Internal energy at 298.15 K (Hartree): -470.065495
Enthalpy at 298.15 K (Hartree): -470.064551
Free energy at 298.15 K (Hartree): -470.104695
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1445.6759419971
Atomization energy at 298.15 K (kcal/mol): -1453.391792661
Atomization enthalpy at 298.15 K (kcal/mol): -1461.095720654
Atomization free energy at 298.15 K (kcal/mol): -1348.540058833