Molecule SMILES: OC1CN2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.16546, 1.93124, 1.47827
Dipole moment mu (Debye): 1.0865
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 875.2855
Zero-point vibrational energy (Hartree): 0.124745
Internal energy at 0 K (Hartree): -437.732415
Internal energy at 298.15 K (Hartree): -437.725927
Enthalpy at 298.15 K (Hartree): -437.724983
Free energy at 298.15 K (Hartree): -437.762993
Heat capacity at 298.15 K (cal/mol K): 26.903
Atomization energy at 0 K (kcal/mol): -1529.147189177
Atomization energy at 298.15 K (kcal/mol): -1539.2965197431
Atomization enthalpy at 298.15 K (kcal/mol): -1548.186439746
Atomization free energy at 298.15 K (kcal/mol): -1418.572573269