Molecule SMILES: CC1OC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.48253, 2.00269, 1.36119
Dipole moment mu (Debye): 4.5349
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 877.2194
Zero-point vibrational energy (Hartree): 0.107568
Internal energy at 0 K (Hartree): -415.887576
Internal energy at 298.15 K (Hartree): -415.880438
Enthalpy at 298.15 K (Hartree): -415.879494
Free energy at 298.15 K (Hartree): -415.919335
Heat capacity at 298.15 K (cal/mol K): 26.123
Atomization energy at 0 K (kcal/mol): -1381.7559927301
Atomization energy at 298.15 K (kcal/mol): -1389.71908194
Atomization enthalpy at 298.15 K (kcal/mol): -1397.423637442
Atomization free energy at 298.15 K (kcal/mol): -1287.426957323