Molecule SMILES: CC1C2OC3(COC3)C12
Rotational constants A, B, C (GHz): 3.40035, 1.33383, 1.16403
Dipole moment mu (Debye): 2.4818
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1109.2333
Zero-point vibrational energy (Hartree): 0.158588
Internal energy at 0 K (Hartree): -422.958849
Internal energy at 298.15 K (Hartree): -422.950718
Enthalpy at 298.15 K (Hartree): -422.949774
Free energy at 298.15 K (Hartree): -422.991692
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1819.4981135131
Atomization energy at 298.15 K (kcal/mol): -1831.282732533
Atomization enthalpy at 298.15 K (kcal/mol): -1841.951640551
Atomization free energy at 298.15 K (kcal/mol): -1690.596469751