Molecule SMILES: COC12CC1OC2CO
Rotational constants A, B, C (GHz): 2.64047, 1.2315, 0.97832
Dipole moment mu (Debye): 2.5568
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1250.915
Zero-point vibrational energy (Hartree): 0.157332
Internal energy at 0 K (Hartree): -460.09338
Internal energy at 298.15 K (Hartree): -460.084192
Enthalpy at 298.15 K (Hartree): -460.083247
Free energy at 298.15 K (Hartree): -460.127687
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1767.2416740291
Atomization energy at 298.15 K (kcal/mol): -1778.362388527
Atomization enthalpy at 298.15 K (kcal/mol): -1789.030669036
Atomization free energy at 298.15 K (kcal/mol): -1639.002679771