Molecule SMILES: OC1CC(O)C2OCC12
Rotational constants A, B, C (GHz): 2.54987, 1.59812, 1.17568
Dipole moment mu (Debye): 2.3031
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1069.0218
Zero-point vibrational energy (Hartree): 0.160861
Internal energy at 0 K (Hartree): -460.148721
Internal energy at 298.15 K (Hartree): -460.140747
Enthalpy at 298.15 K (Hartree): -460.139803
Free energy at 298.15 K (Hartree): -460.181072
Heat capacity at 298.15 K (cal/mol K): 31.38
Atomization energy at 0 K (kcal/mol): -1801.9686495981
Atomization energy at 298.15 K (kcal/mol): -1813.851160022
Atomization enthalpy at 298.15 K (kcal/mol): -1824.52006804
Atomization free energy at 298.15 K (kcal/mol): -1672.502247736