Molecule SMILES: O=C1OC2C1OCC2=O
Rotational constants A, B, C (GHz): 3.23042, 1.52021, 1.2272
Dipole moment mu (Debye): 2.6103
Isotropic polarizability alpha (Bohr^3): 57.82
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 959.7963
Zero-point vibrational energy (Hartree): 0.089303
Internal energy at 0 K (Hartree): -493.722563
Internal energy at 298.15 K (Hartree): -493.71563
Enthalpy at 298.15 K (Hartree): -493.714685
Free energy at 298.15 K (Hartree): -493.754526
Heat capacity at 298.15 K (cal/mol K): 25.356
Atomization energy at 0 K (kcal/mol): -1398.9026761551
Atomization energy at 298.15 K (kcal/mol): -1406.1064794751
Atomization enthalpy at 298.15 K (kcal/mol): -1413.216783954
Atomization free energy at 298.15 K (kcal/mol): -1309.049662445