Molecule SMILES: O=CC1OCOC1=O
Rotational constants A, B, C (GHz): 3.10616, 2.1593, 1.53236
Dipole moment mu (Debye): 1.667
Isotropic polarizability alpha (Bohr^3): 50.92
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 790.2662
Zero-point vibrational energy (Hartree): 0.08317
Internal energy at 0 K (Hartree): -455.646303
Internal energy at 298.15 K (Hartree): -455.639403
Enthalpy at 298.15 K (Hartree): -455.638459
Free energy at 298.15 K (Hartree): -455.678186
Heat capacity at 298.15 K (cal/mol K): 23.518
Atomization energy at 0 K (kcal/mol): -1254.8968907631
Atomization energy at 298.15 K (kcal/mol): -1261.232221627
Atomization enthalpy at 298.15 K (kcal/mol): -1267.750785119
Atomization free energy at 298.15 K (kcal/mol): -1174.120794738