Molecule SMILES: c1c(nc(oc1=O)O)N
Rotational constants A, B, C (GHz): 2.08869, 1.89744, 0.99436
Dipole moment mu (Debye): 3.3793
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1080.2616
Zero-point vibrational energy (Hartree): 0.090054
Internal energy at 0 K (Hartree): -489.971141
Internal energy at 298.15 K (Hartree): -489.963444
Enthalpy at 298.15 K (Hartree): -489.9625
Free energy at 298.15 K (Hartree): -490.00329
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1394.0124985181
Atomization energy at 298.15 K (kcal/mol): -1400.736257453
Atomization enthalpy at 298.15 K (kcal/mol): -1407.847189441
Atomization free energy at 298.15 K (kcal/mol): -1303.916011316