Molecule SMILES: c1([nH]c(nc(=O)n1)N)N
Rotational constants A, B, C (GHz): 2.04521, 1.95433, 1.0022
Dipole moment mu (Debye): 9.3406
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1092.733
Zero-point vibrational energy (Hartree): 0.103856
Internal energy at 0 K (Hartree): -466.262628
Internal energy at 298.15 K (Hartree): -466.254819
Enthalpy at 298.15 K (Hartree): -466.253875
Free energy at 298.15 K (Hartree): -466.294918
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1403.777166067
Atomization energy at 298.15 K (kcal/mol): -1411.318569229
Atomization enthalpy at 298.15 K (kcal/mol): -1419.022497222
Atomization free energy at 298.15 K (kcal/mol): -1306.671403335