Molecule SMILES: CCC12OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.32057, 1.38852, 1.27243
Dipole moment mu (Debye): 0.3294
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1075.3258
Zero-point vibrational energy (Hartree): 0.159584
Internal energy at 0 K (Hartree): -422.969264
Internal energy at 298.15 K (Hartree): -422.961622
Enthalpy at 298.15 K (Hartree): -422.960678
Free energy at 298.15 K (Hartree): -423.001479
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1826.0336197481
Atomization energy at 298.15 K (kcal/mol): -1838.125090669
Atomization enthalpy at 298.15 K (kcal/mol): -1848.793998687
Atomization free energy at 298.15 K (kcal/mol): -1696.737900334