Molecule SMILES: O=C1CC2OCC2CO1
Rotational constants A, B, C (GHz): 2.81174, 1.62179, 1.3553
Dipole moment mu (Debye): 5.1015
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 979.6409
Zero-point vibrational energy (Hartree): 0.137892
Internal energy at 0 K (Hartree): -458.986697
Internal energy at 298.15 K (Hartree): -458.979491
Enthalpy at 298.15 K (Hartree): -458.978547
Free energy at 298.15 K (Hartree): -459.018607
Heat capacity at 298.15 K (cal/mol K): 27.676
Atomization energy at 0 K (kcal/mol): -1700.6397512961
Atomization energy at 298.15 K (kcal/mol): -1711.227083144
Atomization enthalpy at 298.15 K (kcal/mol): -1720.709999152
Atomization free energy at 298.15 K (kcal/mol): -1584.267579737