Molecule SMILES: C1OC2OC3C4NC13C24
Rotational constants A, B, C (GHz): 3.24035, 2.17112, 1.74372
Dipole moment mu (Debye): 2.056
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 797.0792
Zero-point vibrational energy (Hartree): 0.127857
Internal energy at 0 K (Hartree): -437.78938
Internal energy at 298.15 K (Hartree): -437.783791
Enthalpy at 298.15 K (Hartree): -437.782846
Free energy at 298.15 K (Hartree): -437.819042
Heat capacity at 298.15 K (cal/mol K): 24.176
Atomization energy at 0 K (kcal/mol): -1564.8932393621
Atomization energy at 298.15 K (kcal/mol): -1575.606700519
Atomization enthalpy at 298.15 K (kcal/mol): -1584.495993013
Atomization free energy at 298.15 K (kcal/mol): -1453.74382521