Molecule SMILES: OCC1C2COC(=N)N12
Rotational constants A, B, C (GHz): 2.4373, 1.74004, 1.31943
Dipole moment mu (Debye): 4.3303
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 995.9677
Zero-point vibrational energy (Hartree): 0.137925
Internal energy at 0 K (Hartree): -455.124406
Internal energy at 298.15 K (Hartree): -455.116718
Enthalpy at 298.15 K (Hartree): -455.115773
Free energy at 298.15 K (Hartree): -455.156767
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1626.1782783381
Atomization energy at 298.15 K (kcal/mol): -1636.462523339
Atomization enthalpy at 298.15 K (kcal/mol): -1645.944811838
Atomization free energy at 298.15 K (kcal/mol): -1509.728923172