Molecule SMILES: COC12COC3CC1C23
Rotational constants A, B, C (GHz): 3.31826, 1.4718, 1.26566
Dipole moment mu (Debye): 1.735
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1049.9242
Zero-point vibrational energy (Hartree): 0.159846
Internal energy at 0 K (Hartree): -422.97766
Internal energy at 298.15 K (Hartree): -422.969921
Enthalpy at 298.15 K (Hartree): -422.968977
Free energy at 298.15 K (Hartree): -423.009875
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1831.3021853121
Atomization energy at 298.15 K (kcal/mol): -1843.3327878601
Atomization enthalpy at 298.15 K (kcal/mol): -1854.001695878
Atomization free energy at 298.15 K (kcal/mol): -1702.006465898