Molecule SMILES: C1CC1C(=O)COC=O
Rotational constants A, B, C (GHz): 5.20144, 0.76557, 0.72021
Dipole moment mu (Debye): 6.2
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1549.5919
Zero-point vibrational energy (Hartree): 0.13391
Internal energy at 0 K (Hartree): -458.985828
Internal energy at 298.15 K (Hartree): -458.976721
Enthalpy at 298.15 K (Hartree): -458.975776
Free energy at 298.15 K (Hartree): -459.021093
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1700.0944459751
Atomization energy at 298.15 K (kcal/mol): -1709.488883214
Atomization enthalpy at 298.15 K (kcal/mol): -1718.971171713
Atomization free energy at 298.15 K (kcal/mol): -1585.827567111