Molecule SMILES: CC1C2OC(C2O)C1=O
Rotational constants A, B, C (GHz): 2.6847, 1.48284, 1.25477
Dipole moment mu (Debye): 2.1354
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1046.5428
Zero-point vibrational energy (Hartree): 0.135715
Internal energy at 0 K (Hartree): -458.948269
Internal energy at 298.15 K (Hartree): -458.940409
Enthalpy at 298.15 K (Hartree): -458.939465
Free energy at 298.15 K (Hartree): -458.980489
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1676.5258354441
Atomization energy at 298.15 K (kcal/mol): -1686.702776406
Atomization enthalpy at 298.15 K (kcal/mol): -1696.185692414
Atomization free energy at 298.15 K (kcal/mol): -1560.348191675