Molecule SMILES: OCC12OCCC1C2O
Rotational constants A, B, C (GHz): 2.47512, 1.42903, 1.21173
Dipole moment mu (Debye): 0.9955
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1109.3107
Zero-point vibrational energy (Hartree): 0.159515
Internal energy at 0 K (Hartree): -460.137029
Internal energy at 298.15 K (Hartree): -460.128411
Enthalpy at 298.15 K (Hartree): -460.127467
Free energy at 298.15 K (Hartree): -460.170275
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -1794.6318143701
Atomization energy at 298.15 K (kcal/mol): -1806.110208998
Atomization enthalpy at 298.15 K (kcal/mol): -1816.779117016
Atomization free energy at 298.15 K (kcal/mol): -1665.727033063