Molecule SMILES: CC1OCC(CO)O1
Rotational constants A, B, C (GHz): 3.40242, 1.58379, 1.24845
Dipole moment mu (Debye): 1.7232
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1007.6795
Zero-point vibrational energy (Hartree): 0.153781
Internal energy at 0 K (Hartree): -422.080031
Internal energy at 298.15 K (Hartree): -422.071863
Enthalpy at 298.15 K (Hartree): -422.070919
Free energy at 298.15 K (Hartree): -422.113101
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1662.7131073361
Atomization energy at 298.15 K (kcal/mol): -1673.584700761
Atomization enthalpy at 298.15 K (kcal/mol): -1683.661240283
Atomization free energy at 298.15 K (kcal/mol): -1542.82500285