Molecule SMILES: O=C1C2CC1OC(=O)C2
Rotational constants A, B, C (GHz): 3.02658, 1.43605, 1.41721
Dipole moment mu (Debye): 3.9918
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 963.3689
Zero-point vibrational energy (Hartree): 0.113465
Internal energy at 0 K (Hartree): -457.79736
Internal energy at 298.15 K (Hartree): -457.790384
Enthalpy at 298.15 K (Hartree): -457.78944
Free energy at 298.15 K (Hartree): -457.828992
Heat capacity at 298.15 K (cal/mol K): 26.896
Atomization energy at 0 K (kcal/mol): -1582.1716996771
Atomization energy at 298.15 K (kcal/mol): -1591.126253107
Atomization enthalpy at 298.15 K (kcal/mol): -1599.423177105
Atomization free energy at 298.15 K (kcal/mol): -1478.996042388