Molecule SMILES: CC1OC11CC2(CO2)C1
Rotational constants A, B, C (GHz): 4.30056, 0.9663, 0.9099
Dipole moment mu (Debye): 0.2306
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1339.477
Zero-point vibrational energy (Hartree): 0.156728
Internal energy at 0 K (Hartree): -422.977281
Internal energy at 298.15 K (Hartree): -422.968586
Enthalpy at 298.15 K (Hartree): -422.967642
Free energy at 298.15 K (Hartree): -423.011619
Heat capacity at 298.15 K (cal/mol K): 32.893
Atomization energy at 0 K (kcal/mol): -1831.0643594011
Atomization energy at 298.15 K (kcal/mol): -1842.4950633451
Atomization enthalpy at 298.15 K (kcal/mol): -1853.163971363
Atomization free energy at 298.15 K (kcal/mol): -1703.1008415941