Molecule SMILES: OC12CN3C4C3C1OC24
Rotational constants A, B, C (GHz): 2.9136, 2.27445, 1.7076
Dipole moment mu (Debye): 0.4965
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 806.8148
Zero-point vibrational energy (Hartree): 0.12697
Internal energy at 0 K (Hartree): -437.828942
Internal energy at 298.15 K (Hartree): -437.823053
Enthalpy at 298.15 K (Hartree): -437.822109
Free energy at 298.15 K (Hartree): -437.858774
Heat capacity at 298.15 K (cal/mol K): 25.588
Atomization energy at 0 K (kcal/mol): -1589.71875042
Atomization energy at 298.15 K (kcal/mol): -1600.2439588771
Atomization enthalpy at 298.15 K (kcal/mol): -1609.13387888
Atomization free energy at 298.15 K (kcal/mol): -1478.676012798