Molecule SMILES: OC1COC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.914, 1.35311, 0.95858
Dipole moment mu (Debye): 5.4853
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1143.6722
Zero-point vibrational energy (Hartree): 0.111918
Internal energy at 0 K (Hartree): -494.936957
Internal energy at 298.15 K (Hartree): -494.928798
Enthalpy at 298.15 K (Hartree): -494.927854
Free energy at 298.15 K (Hartree): -494.970425
Heat capacity at 298.15 K (cal/mol K): 29.735
Atomization energy at 0 K (kcal/mol): -1533.0942207871
Atomization energy at 298.15 K (kcal/mol): -1541.305803561
Atomization enthalpy at 298.15 K (kcal/mol): -1549.602727559
Atomization free energy at 298.15 K (kcal/mol): -1430.8146463501