Molecule SMILES: CC1OC2COC1CO2
Rotational constants A, B, C (GHz): 2.61904, 1.71044, 1.66822
Dipole moment mu (Debye): 1.014
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 945.4936
Zero-point vibrational energy (Hartree): 0.161414
Internal energy at 0 K (Hartree): -460.167212
Internal energy at 298.15 K (Hartree): -460.159755
Enthalpy at 298.15 K (Hartree): -460.158811
Free energy at 298.15 K (Hartree): -460.199003
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1813.5719185171
Atomization energy at 298.15 K (kcal/mol): -1825.778851094
Atomization enthalpy at 298.15 K (kcal/mol): -1836.447759112
Atomization free energy at 298.15 K (kcal/mol): -1683.754111615