Molecule SMILES: OC1CC(O)C1(O)C=O
Rotational constants A, B, C (GHz): 1.96345, 1.64847, 1.14155
Dipole moment mu (Debye): 0.8038
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1099.8348
Zero-point vibrational energy (Hartree): 0.133972
Internal energy at 0 K (Hartree): -496.093067
Internal energy at 298.15 K (Hartree): -496.084282
Enthalpy at 298.15 K (Hartree): -496.083338
Free energy at 298.15 K (Hartree): -496.126381
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1630.7120308631
Atomization energy at 298.15 K (kcal/mol): -1640.307898491
Atomization enthalpy at 298.15 K (kcal/mol): -1649.790814499
Atomization free energy at 298.15 K (kcal/mol): -1514.964858268