Molecule SMILES: C1OC2C1C1CCOC21
Rotational constants A, B, C (GHz): 2.83, 1.75263, 1.64273
Dipole moment mu (Debye): 2.7465
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 924.4081
Zero-point vibrational energy (Hartree): 0.162479
Internal energy at 0 K (Hartree): -422.987217
Internal energy at 298.15 K (Hartree): -422.980443
Enthalpy at 298.15 K (Hartree): -422.979499
Free energy at 298.15 K (Hartree): -423.018363
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1837.2992888251
Atomization energy at 298.15 K (kcal/mol): -1849.935437558
Atomization enthalpy at 298.15 K (kcal/mol): -1860.604345576
Atomization free energy at 298.15 K (kcal/mol): -1707.3327622901