Molecule SMILES: CC12OC(=O)CC1C2O
Rotational constants A, B, C (GHz): 2.43581, 1.61158, 1.33132
Dipole moment mu (Debye): 5.1829
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1025.1008
Zero-point vibrational energy (Hartree): 0.13522
Internal energy at 0 K (Hartree): -458.992207
Internal energy at 298.15 K (Hartree): -458.984032
Enthalpy at 298.15 K (Hartree): -458.983087
Free energy at 298.15 K (Hartree): -459.024694
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1704.0973258861
Atomization energy at 298.15 K (kcal/mol): -1714.0766015131
Atomization enthalpy at 298.15 K (kcal/mol): -1723.5588900121
Atomization free energy at 298.15 K (kcal/mol): -1588.08722702