Molecule SMILES: CCOC1=NCC(=N)N1
Rotational constants A, B, C (GHz): 5.75815, 0.83125, 0.73638
Dipole moment mu (Debye): 3.5681
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1534.7805
Zero-point vibrational energy (Hartree): 0.148167
Internal energy at 0 K (Hartree): -435.301957
Internal energy at 298.15 K (Hartree): -435.292914
Enthalpy at 298.15 K (Hartree): -435.29197
Free energy at 298.15 K (Hartree): -435.336592
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -1725.3221903021
Atomization energy at 298.15 K (kcal/mol): -1735.644713352
Atomization enthalpy at 298.15 K (kcal/mol): -1745.720625365
Atomization free energy at 298.15 K (kcal/mol): -1603.562226469