Molecule SMILES: O=CC1(CCO1)C1CO1
Rotational constants A, B, C (GHz): 2.30179, 1.57933, 1.14193
Dipole moment mu (Debye): 3.2462
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1093.6298
Zero-point vibrational energy (Hartree): 0.133883
Internal energy at 0 K (Hartree): -458.91921
Internal energy at 298.15 K (Hartree): -458.910565
Enthalpy at 298.15 K (Hartree): -458.909621
Free energy at 298.15 K (Hartree): -458.953571
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -1658.2910514131
Atomization energy at 298.15 K (kcal/mol): -1667.97539781
Atomization enthalpy at 298.15 K (kcal/mol): -1677.458313818
Atomization free energy at 298.15 K (kcal/mol): -1543.4569044131