Molecule SMILES: c1nc(=O)nc(o1)O
Rotational constants A, B, C (GHz): 4.23219, 2.06323, 1.38704
Dipole moment mu (Debye): 4.6263
Isotropic polarizability alpha (Bohr^3): 50.15
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 776.0371
Zero-point vibrational energy (Hartree): 0.061981
Internal energy at 0 K (Hartree): -450.653146
Internal energy at 298.15 K (Hartree): -450.647212
Enthalpy at 298.15 K (Hartree): -450.646268
Free energy at 298.15 K (Hartree): -450.68374
Heat capacity at 298.15 K (cal/mol K): 21.322
Atomization energy at 0 K (kcal/mol): -1098.658444925
Atomization energy at 298.15 K (kcal/mol): -1103.822216486
Atomization enthalpy at 298.15 K (kcal/mol): -1109.154787968
Atomization free energy at 298.15 K (kcal/mol): -1030.084261405