Molecule SMILES: CC1OC2C3OC2C13C
Rotational constants A, B, C (GHz): 2.68928, 1.85938, 1.34446
Dipole moment mu (Debye): 1.6593
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 992.9674
Zero-point vibrational energy (Hartree): 0.158694
Internal energy at 0 K (Hartree): -422.96844
Internal energy at 298.15 K (Hartree): -422.960703
Enthalpy at 298.15 K (Hartree): -422.959758
Free energy at 298.15 K (Hartree): -423.000175
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1825.516552332
Atomization energy at 298.15 K (kcal/mol): -1837.5484098981
Atomization enthalpy at 298.15 K (kcal/mol): -1848.2166904071
Atomization free energy at 298.15 K (kcal/mol): -1695.9196285981