Molecule SMILES: C1C2COC3COC1C23
Rotational constants A, B, C (GHz): 2.6741, 2.06389, 1.48645
Dipole moment mu (Debye): 1.5523
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 920.0697
Zero-point vibrational energy (Hartree): 0.163185
Internal energy at 0 K (Hartree): -423.022883
Internal energy at 298.15 K (Hartree): -423.016289
Enthalpy at 298.15 K (Hartree): -423.015344
Free energy at 298.15 K (Hartree): -423.053993
Heat capacity at 298.15 K (cal/mol K): 27.027
Atomization energy at 0 K (kcal/mol): -1859.680024819
Atomization energy at 298.15 K (kcal/mol): -1872.429125172
Atomization enthalpy at 298.15 K (kcal/mol): -1883.0974056811
Atomization free energy at 298.15 K (kcal/mol): -1729.69090796