Molecule SMILES: OC12COC3CC1C2C3
Rotational constants A, B, C (GHz): 2.77005, 1.80339, 1.54948
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 934.6476
Zero-point vibrational energy (Hartree): 0.161915
Internal energy at 0 K (Hartree): -423.02862
Internal energy at 298.15 K (Hartree): -423.021553
Enthalpy at 298.15 K (Hartree): -423.020609
Free energy at 298.15 K (Hartree): -423.059592
Heat capacity at 298.15 K (cal/mol K): 29.54
Atomization energy at 0 K (kcal/mol): -1863.280043952
Atomization energy at 298.15 K (kcal/mol): -1875.732332548
Atomization enthalpy at 298.15 K (kcal/mol): -1886.401240566
Atomization free energy at 298.15 K (kcal/mol): -1733.204330851