Molecule SMILES: OC1C2OCC(O2)C1=O
Rotational constants A, B, C (GHz): 2.51159, 1.91972, 1.52644
Dipole moment mu (Debye): 1.3753
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 887.4466
Zero-point vibrational energy (Hartree): 0.11333
Internal energy at 0 K (Hartree): -494.903417
Internal energy at 298.15 K (Hartree): -494.896305
Enthalpy at 298.15 K (Hartree): -494.895361
Free energy at 298.15 K (Hartree): -494.935097
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1512.0475689271
Atomization energy at 298.15 K (kcal/mol): -1520.916153624
Atomization enthalpy at 298.15 K (kcal/mol): -1529.213077622
Atomization free energy at 298.15 K (kcal/mol): -1408.646008398