Molecule SMILES: C1CC2OC(CC=C2)O1
Rotational constants A, B, C (GHz): 2.39772, 2.04667, 1.6271
Dipole moment mu (Debye): 1.8597
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 921.8641
Zero-point vibrational energy (Hartree): 0.163007
Internal energy at 0 K (Hartree): -423.042876
Internal energy at 298.15 K (Hartree): -423.036046
Enthalpy at 298.15 K (Hartree): -423.035102
Free energy at 298.15 K (Hartree): -423.07375
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1872.225812256
Atomization energy at 298.15 K (kcal/mol): -1884.826820485
Atomization enthalpy at 298.15 K (kcal/mol): -1895.495728503
Atomization free energy at 298.15 K (kcal/mol): -1742.088603273