Molecule SMILES: OC1C2(O)CC1(O)C2O
Rotational constants A, B, C (GHz): 1.96418, 1.77544, 1.30342
Dipole moment mu (Debye): 2.8283
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1029.6906
Zero-point vibrational energy (Hartree): 0.133437
Internal energy at 0 K (Hartree): -496.03422
Internal energy at 298.15 K (Hartree): -496.025078
Enthalpy at 298.15 K (Hartree): -496.024133
Free energy at 298.15 K (Hartree): -496.067241
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -1593.7850087401
Atomization energy at 298.15 K (kcal/mol): -1603.156855655
Atomization enthalpy at 298.15 K (kcal/mol): -1612.639144154
Atomization free energy at 298.15 K (kcal/mol): -1477.8539760081