Molecule SMILES: CC(=O)C12CC(O1)C2O
Rotational constants A, B, C (GHz): 2.5398, 1.49515, 1.24485
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1059.5559
Zero-point vibrational energy (Hartree): 0.133605
Internal energy at 0 K (Hartree): -458.910574
Internal energy at 298.15 K (Hartree): -458.902132
Enthalpy at 298.15 K (Hartree): -458.901187
Free energy at 298.15 K (Hartree): -458.944176
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1652.8718836891
Atomization energy at 298.15 K (kcal/mol): -1662.6836144131
Atomization enthalpy at 298.15 K (kcal/mol): -1672.165902912
Atomization free energy at 298.15 K (kcal/mol): -1537.5614573581