Molecule SMILES: CC1CC(C=O)C2OC12
Rotational constants A, B, C (GHz): 3.40548, 1.12233, 0.95805
Dipole moment mu (Debye): 3.2026
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1256.7009
Zero-point vibrational energy (Hartree): 0.158847
Internal energy at 0 K (Hartree): -423.034346
Internal energy at 298.15 K (Hartree): -423.025862
Enthalpy at 298.15 K (Hartree): -423.024918
Free energy at 298.15 K (Hartree): -423.067962
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1866.8731604861
Atomization energy at 298.15 K (kcal/mol): -1878.4362688291
Atomization enthalpy at 298.15 K (kcal/mol): -1889.1051768471
Atomization free energy at 298.15 K (kcal/mol): -1738.4565811811