Molecule SMILES: C1C(=O)COC(=O)O1
Rotational constants A, B, C (GHz): 5.22506, 1.64005, 1.30219
Dipole moment mu (Debye): 2.3749
Isotropic polarizability alpha (Bohr^3): 51.04
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 849.0184
Zero-point vibrational energy (Hartree): 0.083641
Internal energy at 0 K (Hartree): -455.661402
Internal energy at 298.15 K (Hartree): -455.65474
Enthalpy at 298.15 K (Hartree): -455.653796
Free energy at 298.15 K (Hartree): -455.692943
Heat capacity at 298.15 K (cal/mol K): 23.548
Atomization energy at 0 K (kcal/mol): -1264.3716491541
Atomization energy at 298.15 K (kcal/mol): -1270.85632716
Atomization enthalpy at 298.15 K (kcal/mol): -1277.374890652
Atomization free energy at 298.15 K (kcal/mol): -1183.380945051