Molecule SMILES: OC1C2(O)CC(=O)C12O
Rotational constants A, B, C (GHz): 2.09544, 1.56687, 1.25443
Dipole moment mu (Debye): 3.3375
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1044.2864
Zero-point vibrational energy (Hartree): 0.110164
Internal energy at 0 K (Hartree): -494.872419
Internal energy at 298.15 K (Hartree): -494.863659
Enthalpy at 298.15 K (Hartree): -494.862715
Free energy at 298.15 K (Hartree): -494.905968
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1492.5960449451
Atomization energy at 298.15 K (kcal/mol): -1500.43049481
Atomization enthalpy at 298.15 K (kcal/mol): -1508.727418808
Atomization free energy at 298.15 K (kcal/mol): -1390.367298737