Molecule SMILES: C(c1c(nc(o1)N)O)O
Rotational constants A, B, C (GHz): 2.46378, 1.34118, 0.91657
Dipole moment mu (Debye): 2.8759
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1218.3078
Zero-point vibrational energy (Hartree): 0.112964
Internal energy at 0 K (Hartree): -491.112643
Internal energy at 298.15 K (Hartree): -491.103956
Enthalpy at 298.15 K (Hartree): -491.103012
Free energy at 298.15 K (Hartree): -491.146115
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1482.463657122
Atomization energy at 298.15 K (kcal/mol): -1490.343287635
Atomization enthalpy at 298.15 K (kcal/mol): -1498.640211633
Atomization free energy at 298.15 K (kcal/mol): -1379.826402555