Molecule SMILES: CC(=O)C(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.45936, 1.0991, 0.91498
Dipole moment mu (Debye): 1.6458
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1283.805
Zero-point vibrational energy (Hartree): 0.133105
Internal energy at 0 K (Hartree): -458.966922
Internal energy at 298.15 K (Hartree): -458.95749
Enthalpy at 298.15 K (Hartree): -458.956546
Free energy at 298.15 K (Hartree): -459.002835
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1688.2307608211
Atomization energy at 298.15 K (kcal/mol): -1697.421257635
Atomization enthalpy at 298.15 K (kcal/mol): -1706.904173643
Atomization free energy at 298.15 K (kcal/mol): -1574.370507789