Molecule SMILES: OC1CC2OC2CC1O
Rotational constants A, B, C (GHz): 2.59891, 1.57501, 1.29732
Dipole moment mu (Debye): 2.7466
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1032.9899
Zero-point vibrational energy (Hartree): 0.161336
Internal energy at 0 K (Hartree): -460.159945
Internal energy at 298.15 K (Hartree): -460.152222
Enthalpy at 298.15 K (Hartree): -460.151278
Free energy at 298.15 K (Hartree): -460.191854
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1809.0118106141
Atomization energy at 298.15 K (kcal/mol): -1821.051825797
Atomization enthalpy at 298.15 K (kcal/mol): -1831.720733815
Atomization free energy at 298.15 K (kcal/mol): -1679.268049774