Molecule SMILES: C1OC2CCC=CC2O1
Rotational constants A, B, C (GHz): 3.28863, 1.50171, 1.09076
Dipole moment mu (Debye): 1.5292
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1100.8383
Zero-point vibrational energy (Hartree): 0.162063
Internal energy at 0 K (Hartree): -423.031239
Internal energy at 298.15 K (Hartree): -423.023846
Enthalpy at 298.15 K (Hartree): -423.022902
Free energy at 298.15 K (Hartree): -423.063324
Heat capacity at 298.15 K (cal/mol K): 28.906
Atomization energy at 0 K (kcal/mol): -1864.9234900231
Atomization energy at 298.15 K (kcal/mol): -1877.171210685
Atomization enthalpy at 298.15 K (kcal/mol): -1887.840118703
Atomization free energy at 298.15 K (kcal/mol): -1735.5461944391