Molecule SMILES: OCC1OC11C2CC1O2
Rotational constants A, B, C (GHz): 4.53574, 0.99923, 0.93899
Dipole moment mu (Debye): 2.3232
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1256.6025
Zero-point vibrational energy (Hartree): 0.134536
Internal energy at 0 K (Hartree): -458.849585
Internal energy at 298.15 K (Hartree): -458.84164
Enthalpy at 298.15 K (Hartree): -458.840696
Free energy at 298.15 K (Hartree): -458.882555
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1614.6007372881
Atomization energy at 298.15 K (kcal/mol): -1624.724339985
Atomization enthalpy at 298.15 K (kcal/mol): -1634.207255993
Atomization free energy at 298.15 K (kcal/mol): -1498.8937252691