Molecule SMILES: O=CCCC1CC2OC12
Rotational constants A, B, C (GHz): 5.22192, 0.69094, 0.66728
Dipole moment mu (Debye): 3.1971
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1659.3564
Zero-point vibrational energy (Hartree): 0.157591
Internal energy at 0 K (Hartree): -422.993634
Internal energy at 298.15 K (Hartree): -422.984797
Enthalpy at 298.15 K (Hartree): -422.983853
Free energy at 298.15 K (Hartree): -423.028615
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1841.3260140781
Atomization energy at 298.15 K (kcal/mol): -1852.6676117441
Atomization enthalpy at 298.15 K (kcal/mol): -1863.336519762
Atomization free energy at 298.15 K (kcal/mol): -1713.765984558