Molecule SMILES: CC1(O)C=CCC2OC12
Rotational constants A, B, C (GHz): 2.53846, 1.616, 1.32019
Dipole moment mu (Debye): 2.284
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1046.0812
Zero-point vibrational energy (Hartree): 0.159073
Internal energy at 0 K (Hartree): -423.024093
Internal energy at 298.15 K (Hartree): -423.01579
Enthalpy at 298.15 K (Hartree): -423.014846
Free energy at 298.15 K (Hartree): -423.056513
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1860.4393107091
Atomization energy at 298.15 K (kcal/mol): -1872.1159981811
Atomization enthalpy at 298.15 K (kcal/mol): -1882.784906199
Atomization free energy at 298.15 K (kcal/mol): -1731.2722306401