Molecule SMILES: c1c(oc(n1)N=CN)N
Rotational constants A, B, C (GHz): 6.56837, 0.84592, 0.75068
Dipole moment mu (Debye): 1.3661
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1442.3918
Zero-point vibrational energy (Hartree): 0.113872
Internal energy at 0 K (Hartree): -450.165919
Internal energy at 298.15 K (Hartree): -450.157274
Enthalpy at 298.15 K (Hartree): -450.15633
Free energy at 298.15 K (Hartree): -450.199645
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1491.69556953
Atomization energy at 298.15 K (kcal/mol): -1499.601555421
Atomization enthalpy at 298.15 K (kcal/mol): -1507.898479419
Atomization free energy at 298.15 K (kcal/mol): -1389.113535755