Molecule SMILES: OC1CC2(O)C3OC1C23
Rotational constants A, B, C (GHz): 3.14804, 1.60244, 1.29626
Dipole moment mu (Debye): 1.7192
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 975.1944
Zero-point vibrational energy (Hartree): 0.136564
Internal energy at 0 K (Hartree): -458.914797
Internal energy at 298.15 K (Hartree): -458.907545
Enthalpy at 298.15 K (Hartree): -458.9066
Free energy at 298.15 K (Hartree): -458.946139
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1655.5218541961
Atomization energy at 298.15 K (kcal/mol): -1666.08032063
Atomization enthalpy at 298.15 K (kcal/mol): -1675.562609129
Atomization free energy at 298.15 K (kcal/mol): -1538.7932575251