Molecule SMILES: c1c(coc1C(=N)N)N
Rotational constants A, B, C (GHz): 4.37626, 1.04783, 0.84696
Dipole moment mu (Debye): 3.9895
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1300.2762
Zero-point vibrational energy (Hartree): 0.125974
Internal energy at 0 K (Hartree): -434.098459
Internal energy at 298.15 K (Hartree): -434.089962
Enthalpy at 298.15 K (Hartree): -434.089018
Free energy at 298.15 K (Hartree): -434.131882
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1597.967983734
Atomization energy at 298.15 K (kcal/mol): -1606.85602121
Atomization enthalpy at 298.15 K (kcal/mol): -1615.745941213
Atomization free energy at 298.15 K (kcal/mol): -1488.818440765