Molecule SMILES: CC(=O)OC1CC1
Rotational constants A, B, C (GHz): 6.58685, 1.60765, 1.43529
Dipole moment mu (Debye): 1.836
Isotropic polarizability alpha (Bohr^3): 58.33
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 869.4901
Zero-point vibrational energy (Hartree): 0.123256
Internal energy at 0 K (Hartree): -345.676156
Internal energy at 298.15 K (Hartree): -345.668462
Enthalpy at 298.15 K (Hartree): -345.667517
Free energy at 298.15 K (Hartree): -345.709632
Heat capacity at 298.15 K (cal/mol K): 26.283
Atomization energy at 0 K (kcal/mol): -1450.144433586
Atomization energy at 298.15 K (kcal/mol): -1458.647808045
Atomization enthalpy at 298.15 K (kcal/mol): -1466.945359552
Atomization free energy at 298.15 K (kcal/mol): -1353.265201603