Molecule SMILES: OCC12OCC1C2O
Rotational constants A, B, C (GHz): 3.2672, 1.76751, 1.4487
Dipole moment mu (Debye): 0.557
Isotropic polarizability alpha (Bohr^3): 60.13
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 895.9269
Zero-point vibrational energy (Hartree): 0.129845
Internal energy at 0 K (Hartree): -420.814823
Internal energy at 298.15 K (Hartree): -420.807113
Enthalpy at 298.15 K (Hartree): -420.806168
Free energy at 298.15 K (Hartree): -420.846906
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1496.6353203781
Atomization energy at 298.15 K (kcal/mol): -1506.017207437
Atomization enthalpy at 298.15 K (kcal/mol): -1514.90712744
Atomization free energy at 298.15 K (kcal/mol): -1389.498826281