Molecule SMILES: CC1C2C3OC1OC23C
Rotational constants A, B, C (GHz): 3.37319, 1.51765, 1.43424
Dipole moment mu (Debye): 1.7866
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1007.8328
Zero-point vibrational energy (Hartree): 0.160189
Internal energy at 0 K (Hartree): -423.026707
Internal energy at 298.15 K (Hartree): -423.019158
Enthalpy at 298.15 K (Hartree): -423.018214
Free energy at 298.15 K (Hartree): -423.058267
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1862.0796192351
Atomization energy at 298.15 K (kcal/mol): -1874.229448493
Atomization enthalpy at 298.15 K (kcal/mol): -1884.8983565111
Atomization free energy at 298.15 K (kcal/mol): -1732.372881426