Molecule SMILES: c1c(c(nc(=O)[nH]1)O)N
Rotational constants A, B, C (GHz): 3.24145, 1.43357, 0.99515
Dipole moment mu (Debye): 5.4294
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1092.3825
Zero-point vibrational energy (Hartree): 0.10342
Internal energy at 0 K (Hartree): -470.080461
Internal energy at 298.15 K (Hartree): -470.072803
Enthalpy at 298.15 K (Hartree): -470.071859
Free energy at 298.15 K (Hartree): -470.112556
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1450.340843903
Atomization energy at 298.15 K (kcal/mol): -1457.977628433
Atomization enthalpy at 298.15 K (kcal/mol): -1465.681556426
Atomization free energy at 298.15 K (kcal/mol): -1353.472907082