Molecule SMILES: c1c(nc(o1)NC=N)N
Rotational constants A, B, C (GHz): 5.74045, 0.97615, 0.83513
Dipole moment mu (Debye): 1.9899
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1309.6331
Zero-point vibrational energy (Hartree): 0.114575
Internal energy at 0 K (Hartree): -450.153274
Internal energy at 298.15 K (Hartree): -450.14499
Enthalpy at 298.15 K (Hartree): -450.144046
Free energy at 298.15 K (Hartree): -450.186758
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1483.760718225
Atomization energy at 298.15 K (kcal/mol): -1491.893234865
Atomization enthalpy at 298.15 K (kcal/mol): -1500.190158863
Atomization free energy at 298.15 K (kcal/mol): -1381.026827272