Molecule SMILES: CC1OCC11C2COC12
Rotational constants A, B, C (GHz): 2.98467, 1.43098, 1.1772
Dipole moment mu (Debye): 2.0697
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1095.3791
Zero-point vibrational energy (Hartree): 0.15873
Internal energy at 0 K (Hartree): -422.953458
Internal energy at 298.15 K (Hartree): -422.945314
Enthalpy at 298.15 K (Hartree): -422.94437
Free energy at 298.15 K (Hartree): -422.986396
Heat capacity at 298.15 K (cal/mol K): 30.9
Atomization energy at 0 K (kcal/mol): -1816.1152124941
Atomization energy at 298.15 K (kcal/mol): -1827.8916738971
Atomization enthalpy at 298.15 K (kcal/mol): -1838.560581915
Atomization free energy at 298.15 K (kcal/mol): -1687.2731820871