Molecule SMILES: OC12C3OC4CC1C4C23
Rotational constants A, B, C (GHz): 3.02361, 1.90261, 1.66543
Dipole moment mu (Debye): 0.7442
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 864.0891
Zero-point vibrational energy (Hartree): 0.137555
Internal energy at 0 K (Hartree): -421.770103
Internal energy at 298.15 K (Hartree): -421.763682
Enthalpy at 298.15 K (Hartree): -421.762738
Free energy at 298.15 K (Hartree): -421.800443
Heat capacity at 298.15 K (cal/mol K): 27.332
Atomization energy at 0 K (kcal/mol): -1701.4009197131
Atomization energy at 298.15 K (kcal/mol): -1712.481473635
Atomization enthalpy at 298.15 K (kcal/mol): -1721.964389643
Atomization free energy at 298.15 K (kcal/mol): -1584.299582696