Molecule SMILES: N1C2C3OC3C3OC2C13
Rotational constants A, B, C (GHz): 2.91248, 2.25242, 1.81382
Dipole moment mu (Debye): 0.4409
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 791.5874
Zero-point vibrational energy (Hartree): 0.127921
Internal energy at 0 K (Hartree): -437.803628
Internal energy at 298.15 K (Hartree): -437.798032
Enthalpy at 298.15 K (Hartree): -437.797088
Free energy at 298.15 K (Hartree): -437.833278
Heat capacity at 298.15 K (cal/mol K): 24.328
Atomization energy at 0 K (kcal/mol): -1573.833987594
Atomization energy at 298.15 K (kcal/mol): -1584.543056188
Atomization enthalpy at 298.15 K (kcal/mol): -1593.432976191
Atomization free energy at 298.15 K (kcal/mol): -1462.677043334