Molecule SMILES: OCC12C3C4OC1C4N23
Rotational constants A, B, C (GHz): 3.8066, 1.44855, 1.35386
Dipole moment mu (Debye): 1.3973
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 962.8183
Zero-point vibrational energy (Hartree): 0.125251
Internal energy at 0 K (Hartree): -437.777121
Internal energy at 298.15 K (Hartree): -437.770338
Enthalpy at 298.15 K (Hartree): -437.769393
Free energy at 298.15 K (Hartree): -437.808618
Heat capacity at 298.15 K (cal/mol K): 26.779
Atomization energy at 0 K (kcal/mol): -1557.2006065311
Atomization energy at 298.15 K (kcal/mol): -1567.1648219421
Atomization enthalpy at 298.15 K (kcal/mol): -1576.054114436
Atomization free energy at 298.15 K (kcal/mol): -1447.2026713941