Molecule SMILES: CC(=O)C1CC2COC12
Rotational constants A, B, C (GHz): 2.79691, 1.43747, 1.26249
Dipole moment mu (Debye): 2.857
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1081.6112
Zero-point vibrational energy (Hartree): 0.158503
Internal energy at 0 K (Hartree): -423.011402
Internal energy at 298.15 K (Hartree): -423.002888
Enthalpy at 298.15 K (Hartree): -423.001944
Free energy at 298.15 K (Hartree): -423.045358
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1852.47559399
Atomization energy at 298.15 K (kcal/mol): -1864.019877063
Atomization enthalpy at 298.15 K (kcal/mol): -1874.688785081
Atomization free energy at 298.15 K (kcal/mol): -1724.2723677451