Molecule SMILES: c1nc2c(o1)oc(n2)N
Rotational constants A, B, C (GHz): 5.51805, 1.37643, 1.10287
Dipole moment mu (Debye): 3.2546
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 985.9521
Zero-point vibrational energy (Hartree): 0.080244
Internal energy at 0 K (Hartree): -468.819881
Internal energy at 298.15 K (Hartree): -468.813376
Enthalpy at 298.15 K (Hartree): -468.812432
Free energy at 298.15 K (Hartree): -468.850762
Heat capacity at 298.15 K (cal/mol K): 24.731
Atomization energy at 0 K (kcal/mol): -1287.167168597
Atomization energy at 298.15 K (kcal/mol): -1293.750365516
Atomization enthalpy at 298.15 K (kcal/mol): -1300.268301499
Atomization free energy at 298.15 K (kcal/mol): -1202.908397622