Molecule SMILES: OC1CC(=O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.51823, 1.53582, 1.03038
Dipole moment mu (Debye): 2.389
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1092.9746
Zero-point vibrational energy (Hartree): 0.110455
Internal energy at 0 K (Hartree): -494.930004
Internal energy at 298.15 K (Hartree): -494.92163
Enthalpy at 298.15 K (Hartree): -494.920686
Free energy at 298.15 K (Hartree): -494.963246
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1528.7311507101
Atomization energy at 298.15 K (kcal/mol): -1536.807819049
Atomization enthalpy at 298.15 K (kcal/mol): -1545.1047430471
Atomization free energy at 298.15 K (kcal/mol): -1426.3097592391