Molecule SMILES: COC1C2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.21105, 1.632, 1.44697
Dipole moment mu (Debye): 2.4389
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1029.1056
Zero-point vibrational energy (Hartree): 0.158664
Internal energy at 0 K (Hartree): -460.111163
Internal energy at 298.15 K (Hartree): -460.102285
Enthalpy at 298.15 K (Hartree): -460.101341
Free energy at 298.15 K (Hartree): -460.145047
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -1778.4006665761
Atomization energy at 298.15 K (kcal/mol): -1789.715908864
Atomization enthalpy at 298.15 K (kcal/mol): -1800.384816882
Atomization free energy at 298.15 K (kcal/mol): -1649.896236011