Molecule SMILES: c1c(c(nc(=O)o1)N)N
Rotational constants A, B, C (GHz): 3.22332, 1.44753, 1.0035
Dipole moment mu (Debye): 7.4553
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1090.2564
Zero-point vibrational energy (Hartree): 0.102621
Internal energy at 0 K (Hartree): -470.067812
Internal energy at 298.15 K (Hartree): -470.059993
Enthalpy at 298.15 K (Hartree): -470.059049
Free energy at 298.15 K (Hartree): -470.100091
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1442.4034825621
Atomization energy at 298.15 K (kcal/mol): -1449.9392381431
Atomization enthalpy at 298.15 K (kcal/mol): -1457.6431661361
Atomization free energy at 298.15 K (kcal/mol): -1345.651007397