Molecule SMILES: OC1CC2C1OCC2O
Rotational constants A, B, C (GHz): 3.17867, 1.3934, 1.20039
Dipole moment mu (Debye): 2.5154
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1070.8187
Zero-point vibrational energy (Hartree): 0.160258
Internal energy at 0 K (Hartree): -460.143971
Internal energy at 298.15 K (Hartree): -460.13589
Enthalpy at 298.15 K (Hartree): -460.134946
Free energy at 298.15 K (Hartree): -460.176504
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1798.9879818481
Atomization energy at 298.15 K (kcal/mol): -1810.803348809
Atomization enthalpy at 298.15 K (kcal/mol): -1821.472256827
Atomization free energy at 298.15 K (kcal/mol): -1669.6357866241