Molecule SMILES: COCC1OCCO1
Rotational constants A, B, C (GHz): 3.62441, 1.4811, 1.43529
Dipole moment mu (Debye): 1.4451
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 981.1595
Zero-point vibrational energy (Hartree): 0.153688
Internal energy at 0 K (Hartree): -422.059341
Internal energy at 298.15 K (Hartree): -422.050941
Enthalpy at 298.15 K (Hartree): -422.049996
Free energy at 298.15 K (Hartree): -422.093166
Heat capacity at 298.15 K (cal/mol K): 28.792
Atomization energy at 0 K (kcal/mol): -1649.7299461261
Atomization energy at 298.15 K (kcal/mol): -1660.455957463
Atomization enthalpy at 298.15 K (kcal/mol): -1670.531869476
Atomization free energy at 298.15 K (kcal/mol): -1530.3156109351