Molecule SMILES: OC1C2OC(=O)C1C2=O
Rotational constants A, B, C (GHz): 2.35536, 1.85991, 1.35982
Dipole moment mu (Debye): 2.6245
Isotropic polarizability alpha (Bohr^3): 58.65
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 919.4303
Zero-point vibrational energy (Hartree): 0.08909
Internal energy at 0 K (Hartree): -493.711384
Internal energy at 298.15 K (Hartree): -493.704433
Enthalpy at 298.15 K (Hartree): -493.703489
Free energy at 298.15 K (Hartree): -493.742833
Heat capacity at 298.15 K (cal/mol K): 26.597
Atomization energy at 0 K (kcal/mol): -1391.8877530441
Atomization energy at 298.15 K (kcal/mol): -1399.080261202
Atomization enthalpy at 298.15 K (kcal/mol): -1406.19119319
Atomization free energy at 298.15 K (kcal/mol): -1301.7121997081