Molecule SMILES: C1CC1(C=O)OC=O
Rotational constants A, B, C (GHz): 3.02759, 1.76076, 1.26115
Dipole moment mu (Debye): 5.4492
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 938.659
Zero-point vibrational energy (Hartree): 0.104618
Internal energy at 0 K (Hartree): -419.689374
Internal energy at 298.15 K (Hartree): -419.681608
Enthalpy at 298.15 K (Hartree): -419.680663
Free energy at 298.15 K (Hartree): -419.721819
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1418.2575637511
Atomization energy at 298.15 K (kcal/mol): -1425.827204818
Atomization enthalpy at 298.15 K (kcal/mol): -1433.531132811
Atomization free energy at 298.15 K (kcal/mol): -1324.719189684