Molecule SMILES: CC1(CO)C2COC12
Rotational constants A, B, C (GHz): 4.2806, 1.45182, 1.37016
Dipole moment mu (Debye): 2.1415
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 965.7244
Zero-point vibrational energy (Hartree): 0.152876
Internal energy at 0 K (Hartree): -384.885521
Internal energy at 298.15 K (Hartree): -384.877401
Enthalpy at 298.15 K (Hartree): -384.876457
Free energy at 298.15 K (Hartree): -384.917858
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1677.332184509
Atomization energy at 298.15 K (kcal/mol): -1688.234525875
Atomization enthalpy at 298.15 K (kcal/mol): -1698.311065397
Atomization free energy at 298.15 K (kcal/mol): -1557.240139598