Molecule SMILES: CC1OC(=O)CC1O
Rotational constants A, B, C (GHz): 3.5437, 1.7446, 1.32855
Dipole moment mu (Debye): 4.1187
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 916.7746
Zero-point vibrational energy (Hartree): 0.130295
Internal energy at 0 K (Hartree): -420.925202
Internal energy at 298.15 K (Hartree): -420.917447
Enthalpy at 298.15 K (Hartree): -420.916503
Free energy at 298.15 K (Hartree): -420.957276
Heat capacity at 298.15 K (cal/mol K): 28.686
Atomization energy at 0 K (kcal/mol): -1565.8991362891
Atomization energy at 298.15 K (kcal/mol): -1575.252785443
Atomization enthalpy at 298.15 K (kcal/mol): -1584.143332955
Atomization free energy at 298.15 K (kcal/mol): -1458.756994611