Molecule SMILES: C1COCOC1
Rotational constants A, B, C (GHz): 4.99775, 4.8056, 2.7505
Dipole moment mu (Debye): 1.8428
Isotropic polarizability alpha (Bohr^3): 49.04
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3513
Electronic spatial extent r2 (Bohr^2): 497.6429
Zero-point vibrational energy (Hartree): 0.122388
Internal energy at 0 K (Hartree): -307.568767
Internal energy at 298.15 K (Hartree): -307.563615
Enthalpy at 298.15 K (Hartree): -307.562671
Free energy at 298.15 K (Hartree): -307.597128
Heat capacity at 298.15 K (cal/mol K): 19.492
Atomization energy at 0 K (kcal/mol): -1286.604920533
Atomization energy at 298.15 K (kcal/mol): -1295.814242617
Atomization enthalpy at 298.15 K (kcal/mol): -1303.520053137
Atomization free energy at 298.15 K (kcal/mol): -1195.64309842