Molecule SMILES: CC1(O)C2COC1OC2
Rotational constants A, B, C (GHz): 2.3504, 2.01782, 1.587
Dipole moment mu (Debye): 1.6012
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 930.906
Zero-point vibrational energy (Hartree): 0.160777
Internal energy at 0 K (Hartree): -460.167631
Internal energy at 298.15 K (Hartree): -460.160017
Enthalpy at 298.15 K (Hartree): -460.159073
Free energy at 298.15 K (Hartree): -460.199136
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1813.834844788
Atomization energy at 298.15 K (kcal/mol): -1825.9432584521
Atomization enthalpy at 298.15 K (kcal/mol): -1836.61216647
Atomization free energy at 298.15 K (kcal/mol): -1683.837570312