Molecule SMILES: OC1C2COC(O2)C1O
Rotational constants A, B, C (GHz): 2.44588, 1.921, 1.61896
Dipole moment mu (Debye): 0.6517
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 891.7449
Zero-point vibrational energy (Hartree): 0.138819
Internal energy at 0 K (Hartree): -496.099128
Internal energy at 298.15 K (Hartree): -496.092291
Enthalpy at 298.15 K (Hartree): -496.091347
Free energy at 298.15 K (Hartree): -496.130194
Heat capacity at 298.15 K (cal/mol K): 28.021
Atomization energy at 0 K (kcal/mol): -1634.5153629121
Atomization energy at 298.15 K (kcal/mol): -1645.333618072
Atomization enthalpy at 298.15 K (kcal/mol): -1654.81653408
Atomization free energy at 298.15 K (kcal/mol): -1517.357550085