Molecule SMILES: COCC12CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.6691, 0.89996, 0.85729
Dipole moment mu (Debye): 4.5668
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1371.495
Zero-point vibrational energy (Hartree): 0.134375
Internal energy at 0 K (Hartree): -458.945763
Internal energy at 298.15 K (Hartree): -458.937129
Enthalpy at 298.15 K (Hartree): -458.936185
Free energy at 298.15 K (Hartree): -458.979905
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1674.9532978901
Atomization energy at 298.15 K (kcal/mol): -1684.6445468861
Atomization enthalpy at 298.15 K (kcal/mol): -1694.1274628941
Atomization free energy at 298.15 K (kcal/mol): -1559.981726419