Molecule SMILES: OC1C2OC2(C=O)C1O
Rotational constants A, B, C (GHz): 3.11437, 1.33351, 1.10221
Dipole moment mu (Debye): 3.2557
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1073.151
Zero-point vibrational energy (Hartree): 0.110365
Internal energy at 0 K (Hartree): -494.85592
Internal energy at 298.15 K (Hartree): -494.847678
Enthalpy at 298.15 K (Hartree): -494.846734
Free energy at 298.15 K (Hartree): -494.888926
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1482.2427739541
Atomization energy at 298.15 K (kcal/mol): -1490.402273481
Atomization enthalpy at 298.15 K (kcal/mol): -1498.699197479
Atomization free energy at 298.15 K (kcal/mol): -1379.6732903591