Molecule SMILES: c1(c(nc(=O)on1)O)N
Rotational constants A, B, C (GHz): 3.23943, 1.50507, 1.0289
Dipole moment mu (Debye): 6.5678
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1036.1943
Zero-point vibrational energy (Hartree): 0.077867
Internal energy at 0 K (Hartree): -505.95775
Internal energy at 298.15 K (Hartree): -505.950373
Enthalpy at 298.15 K (Hartree): -505.949429
Free energy at 298.15 K (Hartree): -505.989772
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1237.005354155
Atomization energy at 298.15 K (kcal/mol): -1243.040735717
Atomization enthalpy at 298.15 K (kcal/mol): -1249.5586717
Atomization free energy at 298.15 K (kcal/mol): -1153.206547277