Molecule SMILES: C(=O)c1nc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.57272, 1.17477, 0.88851
Dipole moment mu (Debye): 4.8327
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.153
Electronic spatial extent r2 (Bohr^2): 1217.589
Zero-point vibrational energy (Hartree): 0.101453
Internal energy at 0 K (Hartree): -470.042383
Internal energy at 298.15 K (Hartree): -470.034028
Enthalpy at 298.15 K (Hartree): -470.033084
Free energy at 298.15 K (Hartree): -470.075458
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1426.446556201
Atomization energy at 298.15 K (kcal/mol): -1433.645966958
Atomization enthalpy at 298.15 K (kcal/mol): -1441.349894951
Atomization free energy at 298.15 K (kcal/mol): -1330.1935782