Molecule SMILES: CC1(CC=O)C2COC12
Rotational constants A, B, C (GHz): 4.20629, 0.9333, 0.90544
Dipole moment mu (Debye): 2.7076
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1328.7727
Zero-point vibrational energy (Hartree): 0.15707
Internal energy at 0 K (Hartree): -422.987001
Internal energy at 298.15 K (Hartree): -422.978082
Enthalpy at 298.15 K (Hartree): -422.977138
Free energy at 298.15 K (Hartree): -423.021142
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1837.1637468811
Atomization energy at 298.15 K (kcal/mol): -1848.453888809
Atomization enthalpy at 298.15 K (kcal/mol): -1859.1227968271
Atomization free energy at 298.15 K (kcal/mol): -1709.076609801