Molecule SMILES: OC12CC1C1COCC21
Rotational constants A, B, C (GHz): 3.20006, 1.49665, 1.3327
Dipole moment mu (Debye): 0.5093
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1014.2298
Zero-point vibrational energy (Hartree): 0.160897
Internal energy at 0 K (Hartree): -422.990638
Internal energy at 298.15 K (Hartree): -422.983143
Enthalpy at 298.15 K (Hartree): -422.982199
Free energy at 298.15 K (Hartree): -423.022248
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1839.4459971141
Atomization energy at 298.15 K (kcal/mol): -1851.6297118581
Atomization enthalpy at 298.15 K (kcal/mol): -1862.298619876
Atomization free energy at 298.15 K (kcal/mol): -1709.7706347551