Molecule SMILES: C1COC12COCOC2
Rotational constants A, B, C (GHz): 3.39357, 1.33217, 1.19202
Dipole moment mu (Debye): 3.2876
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1096.2518
Zero-point vibrational energy (Hartree): 0.160789
Internal energy at 0 K (Hartree): -460.13936
Internal energy at 298.15 K (Hartree): -460.131619
Enthalpy at 298.15 K (Hartree): -460.130675
Free energy at 298.15 K (Hartree): -460.171908
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1796.0945378491
Atomization energy at 298.15 K (kcal/mol): -1808.12325787
Atomization enthalpy at 298.15 K (kcal/mol): -1818.792165888
Atomization free energy at 298.15 K (kcal/mol): -1666.75175526