Molecule SMILES: COC(=N)NC(=N)OC
Rotational constants A, B, C (GHz): 5.05521, 0.7783, 0.68027
Dipole moment mu (Debye): 3.8321
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1640.6036
Zero-point vibrational energy (Hartree): 0.146904
Internal energy at 0 K (Hartree): -472.421908
Internal energy at 298.15 K (Hartree): -472.411864
Enthalpy at 298.15 K (Hartree): -472.41092
Free energy at 298.15 K (Hartree): -472.45756
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -1663.916669598
Atomization energy at 298.15 K (kcal/mol): -1673.61042863
Atomization enthalpy at 298.15 K (kcal/mol): -1683.686340643
Atomization free energy at 298.15 K (kcal/mol): -1542.538858746