Molecule SMILES: CC(O)C12CC(O1)C2=O
Rotational constants A, B, C (GHz): 2.62485, 1.49042, 1.15521
Dipole moment mu (Debye): 1.6368
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1083.3299
Zero-point vibrational energy (Hartree): 0.133456
Internal energy at 0 K (Hartree): -458.905043
Internal energy at 298.15 K (Hartree): -458.896359
Enthalpy at 298.15 K (Hartree): -458.895415
Free energy at 298.15 K (Hartree): -458.938591
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1649.4011314101
Atomization energy at 298.15 K (kcal/mol): -1659.0610049561
Atomization enthalpy at 298.15 K (kcal/mol): -1668.5439209641
Atomization free energy at 298.15 K (kcal/mol): -1534.0568195931