Molecule SMILES: O=COC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.28148, 1.05181, 1.01447
Dipole moment mu (Debye): 2.9995
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1185.2865
Zero-point vibrational energy (Hartree): 0.136202
Internal energy at 0 K (Hartree): -458.955762
Internal energy at 298.15 K (Hartree): -458.948171
Enthalpy at 298.15 K (Hartree): -458.947227
Free energy at 298.15 K (Hartree): -458.98876
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1681.2277603811
Atomization energy at 298.15 K (kcal/mol): -1691.573501264
Atomization enthalpy at 298.15 K (kcal/mol): -1701.056417272
Atomization free energy at 298.15 K (kcal/mol): -1565.5383186141