Molecule SMILES: C1CC1(C=O)OCC=O
Rotational constants A, B, C (GHz): 2.81445, 0.97845, 0.79916
Dipole moment mu (Debye): 4.3935
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1412.2177
Zero-point vibrational energy (Hartree): 0.13165
Internal energy at 0 K (Hartree): -458.950481
Internal energy at 298.15 K (Hartree): -458.941029
Enthalpy at 298.15 K (Hartree): -458.940084
Free energy at 298.15 K (Hartree): -458.986155
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1677.9138853521
Atomization energy at 298.15 K (kcal/mol): -1687.0918319861
Atomization enthalpy at 298.15 K (kcal/mol): -1696.574120485
Atomization free energy at 298.15 K (kcal/mol): -1563.903657669