Molecule SMILES: c1c(nc(c(=O)o1)N)N
Rotational constants A, B, C (GHz): 3.18281, 1.47428, 1.0088
Dipole moment mu (Debye): 3.1473
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1088.225
Zero-point vibrational energy (Hartree): 0.101978
Internal energy at 0 K (Hartree): -470.061511
Internal energy at 298.15 K (Hartree): -470.053432
Enthalpy at 298.15 K (Hartree): -470.052488
Free energy at 298.15 K (Hartree): -470.093869
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1438.449548353
Atomization energy at 298.15 K (kcal/mol): -1445.822151594
Atomization enthalpy at 298.15 K (kcal/mol): -1453.526079587
Atomization free energy at 298.15 K (kcal/mol): -1341.746646399