Molecule SMILES: CC(=O)C(=O)OC1CC1
Rotational constants A, B, C (GHz): 3.96697, 0.90838, 0.78857
Dipole moment mu (Debye): 1.2632
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1460.559
Zero-point vibrational energy (Hartree): 0.13264
Internal energy at 0 K (Hartree): -458.989351
Internal energy at 298.15 K (Hartree): -458.979791
Enthalpy at 298.15 K (Hartree): -458.978847
Free energy at 298.15 K (Hartree): -459.026023
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1702.3051601821
Atomization energy at 298.15 K (kcal/mol): -1711.415335844
Atomization enthalpy at 298.15 K (kcal/mol): -1720.898251852
Atomization free energy at 298.15 K (kcal/mol): -1588.9211864811