Molecule SMILES: C(=O)c1c(nc(o1)N)N
Rotational constants A, B, C (GHz): 2.4424, 1.48773, 0.92548
Dipole moment mu (Debye): 4.682
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1170.3257
Zero-point vibrational energy (Hartree): 0.101878
Internal energy at 0 K (Hartree): -470.061252
Internal energy at 298.15 K (Hartree): -470.053076
Enthalpy at 298.15 K (Hartree): -470.052132
Free energy at 298.15 K (Hartree): -470.093831
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1438.287023522
Atomization energy at 298.15 K (kcal/mol): -1445.59875839
Atomization enthalpy at 298.15 K (kcal/mol): -1453.302686383
Atomization free energy at 298.15 K (kcal/mol): -1341.722801057