Molecule SMILES: C1OCC11NCC2OC12
Rotational constants A, B, C (GHz): 3.48778, 1.37764, 1.23366
Dipole moment mu (Debye): 2.8313
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1047.0227
Zero-point vibrational energy (Hartree): 0.148837
Internal energy at 0 K (Hartree): -439.0341
Internal energy at 298.15 K (Hartree): -439.026643
Enthalpy at 298.15 K (Hartree): -439.025699
Free energy at 298.15 K (Hartree): -439.066218
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1718.1146219281
Atomization energy at 298.15 K (kcal/mol): -1729.433001761
Atomization enthalpy at 298.15 K (kcal/mol): -1739.508913774
Atomization free energy at 298.15 K (kcal/mol): -1595.135408108