Molecule SMILES: OC1CC2OCC1C=C2
Rotational constants A, B, C (GHz): 2.59244, 1.68758, 1.66309
Dipole moment mu (Debye): 1.0461
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 940.6144
Zero-point vibrational energy (Hartree): 0.162258
Internal energy at 0 K (Hartree): -423.030122
Internal energy at 298.15 K (Hartree): -423.022857
Enthalpy at 298.15 K (Hartree): -423.021913
Free energy at 298.15 K (Hartree): -423.061549
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1864.2225624701
Atomization energy at 298.15 K (kcal/mol): -1876.5506042841
Atomization enthalpy at 298.15 K (kcal/mol): -1887.219512302
Atomization free energy at 298.15 K (kcal/mol): -1734.4323659641