Molecule SMILES: C1OC11C2NC2C2OC12
Rotational constants A, B, C (GHz): 2.96011, 1.76952, 1.39062
Dipole moment mu (Debye): 2.0036
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 931.3288
Zero-point vibrational energy (Hartree): 0.125154
Internal energy at 0 K (Hartree): -437.806614
Internal energy at 298.15 K (Hartree): -437.799921
Enthalpy at 298.15 K (Hartree): -437.798977
Free energy at 298.15 K (Hartree): -437.837593
Heat capacity at 298.15 K (cal/mol K): 27.043
Atomization energy at 0 K (kcal/mol): -1575.7077294681
Atomization energy at 298.15 K (kcal/mol): -1585.728420689
Atomization enthalpy at 298.15 K (kcal/mol): -1594.618340692
Atomization free energy at 298.15 K (kcal/mol): -1465.384744669