Molecule SMILES: CC12OC1CC2(O)CO
Rotational constants A, B, C (GHz): 2.70684, 1.333, 1.20005
Dipole moment mu (Debye): 4.0613
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1122.4485
Zero-point vibrational energy (Hartree): 0.156641
Internal energy at 0 K (Hartree): -460.120064
Internal energy at 298.15 K (Hartree): -460.110796
Enthalpy at 298.15 K (Hartree): -460.109852
Free energy at 298.15 K (Hartree): -460.153562
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -1783.9861241851
Atomization energy at 298.15 K (kcal/mol): -1795.0566379631
Atomization enthalpy at 298.15 K (kcal/mol): -1805.725545981
Atomization free energy at 298.15 K (kcal/mol): -1655.2394751461