Molecule SMILES: CC(=O)COC
Rotational constants A, B, C (GHz): 8.89923, 1.94768, 1.64777
Dipole moment mu (Debye): 3.6117
Isotropic polarizability alpha (Bohr^3): 51.17
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 743.2534
Zero-point vibrational energy (Hartree): 0.116412
Internal energy at 0 K (Hartree): -307.571921
Internal energy at 298.15 K (Hartree): -307.564235
Enthalpy at 298.15 K (Hartree): -307.563291
Free energy at 298.15 K (Hartree): -307.604498
Heat capacity at 298.15 K (cal/mol K): 24.783
Atomization energy at 0 K (kcal/mol): -1288.584083919
Atomization energy at 298.15 K (kcal/mol): -1296.203298197
Atomization enthalpy at 298.15 K (kcal/mol): -1303.909108717
Atomization free energy at 298.15 K (kcal/mol): -1200.26783975