Molecule SMILES: COCC1OCC1OC
Rotational constants A, B, C (GHz): 2.92262, 0.90743, 0.74385
Dipole moment mu (Debye): 2.7173
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1590.3058
Zero-point vibrational energy (Hartree): 0.180008
Internal energy at 0 K (Hartree): -461.311997
Internal energy at 298.15 K (Hartree): -461.301682
Enthalpy at 298.15 K (Hartree): -461.300738
Free energy at 298.15 K (Hartree): -461.348617
Heat capacity at 298.15 K (cal/mol K): 35.352
Atomization energy at 0 K (kcal/mol): -1904.0831891681
Atomization energy at 298.15 K (kcal/mol): -1916.2738065111
Atomization enthalpy at 298.15 K (kcal/mol): -1928.1287065391
Atomization free energy at 298.15 K (kcal/mol): -1763.924661455