Molecule SMILES: COC1CC11COCO1
Rotational constants A, B, C (GHz): 2.73198, 1.32882, 1.10228
Dipole moment mu (Debye): 0.1805
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1165.3871
Zero-point vibrational energy (Hartree): 0.158251
Internal energy at 0 K (Hartree): -460.124391
Internal energy at 298.15 K (Hartree): -460.115523
Enthalpy at 298.15 K (Hartree): -460.114579
Free energy at 298.15 K (Hartree): -460.158826
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1786.7013556281
Atomization energy at 298.15 K (kcal/mol): -1798.022873006
Atomization enthalpy at 298.15 K (kcal/mol): -1808.691781024
Atomization free energy at 298.15 K (kcal/mol): -1658.5426825221