Molecule SMILES: OC1CC2OCC1C2O
Rotational constants A, B, C (GHz): 2.27743, 1.78898, 1.45807
Dipole moment mu (Debye): 1.9545
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 982.3868
Zero-point vibrational energy (Hartree): 0.161247
Internal energy at 0 K (Hartree): -460.160907
Internal energy at 298.15 K (Hartree): -460.153113
Enthalpy at 298.15 K (Hartree): -460.152169
Free energy at 298.15 K (Hartree): -460.192724
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1809.6154742721
Atomization energy at 298.15 K (kcal/mol): -1821.6109363161
Atomization enthalpy at 298.15 K (kcal/mol): -1832.2798443341
Atomization free energy at 298.15 K (kcal/mol): -1679.813982604