Molecule SMILES: c1(c(nc(o1)O)O)N
Rotational constants A, B, C (GHz): 3.60969, 1.90593, 1.25591
Dipole moment mu (Debye): 0.9919
Isotropic polarizability alpha (Bohr^3): 53.16
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 874.4932
Zero-point vibrational energy (Hartree): 0.084609
Internal energy at 0 K (Hartree): -451.82475
Internal energy at 298.15 K (Hartree): -451.817659
Enthalpy at 298.15 K (Hartree): -451.816715
Free energy at 298.15 K (Hartree): -451.855711
Heat capacity at 298.15 K (cal/mol K): 26.673
Atomization energy at 0 K (kcal/mol): -1205.998879447
Atomization energy at 298.15 K (kcal/mol): -1212.213728583
Atomization enthalpy at 298.15 K (kcal/mol): -1218.732292075
Atomization free energy at 298.15 K (kcal/mol): -1124.284029958