Molecule SMILES: CNc1c(noc1N)N
Rotational constants A, B, C (GHz): 2.00892, 1.78445, 1.00229
Dipole moment mu (Debye): 3.9679
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1165.2227
Zero-point vibrational energy (Hartree): 0.137009
Internal energy at 0 K (Hartree): -451.30804
Internal energy at 298.15 K (Hartree): -451.298901
Enthalpy at 298.15 K (Hartree): -451.297957
Free energy at 298.15 K (Hartree): -451.34171
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1580.535156205
Atomization energy at 298.15 K (kcal/mol): -1589.908258138
Atomization enthalpy at 298.15 K (kcal/mol): -1599.391174146
Atomization free energy at 298.15 K (kcal/mol): -1464.547020154