Molecule SMILES: OCC12CCC=CC1O2
Rotational constants A, B, C (GHz): 3.39802, 1.28276, 1.07391
Dipole moment mu (Debye): 1.6613
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1153.8723
Zero-point vibrational energy (Hartree): 0.160275
Internal energy at 0 K (Hartree): -423.021087
Internal energy at 298.15 K (Hartree): -423.012931
Enthalpy at 298.15 K (Hartree): -423.011987
Free energy at 298.15 K (Hartree): -423.053829
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1858.5530186551
Atomization energy at 298.15 K (kcal/mol): -1870.32194995
Atomization enthalpy at 298.15 K (kcal/mol): -1880.990857968
Atomization free energy at 298.15 K (kcal/mol): -1729.587996484