Molecule SMILES: c1nc(=O)c(c(o1)O)N
Rotational constants A, B, C (GHz): 2.46411, 1.90717, 1.07665
Dipole moment mu (Debye): 5.5125
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1006.1896
Zero-point vibrational energy (Hartree): 0.089867
Internal energy at 0 K (Hartree): -489.929221
Internal energy at 298.15 K (Hartree): -489.921456
Enthalpy at 298.15 K (Hartree): -489.920512
Free energy at 298.15 K (Hartree): -489.961373
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1367.707321238
Atomization energy at 298.15 K (kcal/mol): -1374.388409561
Atomization enthalpy at 298.15 K (kcal/mol): -1381.499341549
Atomization free energy at 298.15 K (kcal/mol): -1277.612716563