Molecule SMILES: OCC1OCOCC=C1
Rotational constants A, B, C (GHz): 3.26538, 1.15034, 0.89645
Dipole moment mu (Debye): 2.439
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1287.0603
Zero-point vibrational energy (Hartree): 0.159995
Internal energy at 0 K (Hartree): -460.147534
Internal energy at 298.15 K (Hartree): -460.138994
Enthalpy at 298.15 K (Hartree): -460.13805
Free energy at 298.15 K (Hartree): -460.181279
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1801.2237964151
Atomization energy at 298.15 K (kcal/mol): -1812.751136745
Atomization enthalpy at 298.15 K (kcal/mol): -1823.420044763
Atomization free energy at 298.15 K (kcal/mol): -1672.632142099