Molecule SMILES: CC1C(=O)CC11COC1
Rotational constants A, B, C (GHz): 3.03915, 1.22486, 1.03362
Dipole moment mu (Debye): 1.1903
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1193.0037
Zero-point vibrational energy (Hartree): 0.157527
Internal energy at 0 K (Hartree): -423.011702
Internal energy at 298.15 K (Hartree): -423.002819
Enthalpy at 298.15 K (Hartree): -423.001874
Free energy at 298.15 K (Hartree): -423.046257
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1852.6638466901
Atomization energy at 298.15 K (kcal/mol): -1863.976578942
Atomization enthalpy at 298.15 K (kcal/mol): -1874.644859451
Atomization free energy at 298.15 K (kcal/mol): -1724.8364983361