Molecule SMILES: CC(O)(C=O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.20687, 1.42911, 1.24227
Dipole moment mu (Debye): 2.1341
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1150.8473
Zero-point vibrational energy (Hartree): 0.178253
Internal energy at 0 K (Hartree): -424.224211
Internal energy at 298.15 K (Hartree): -424.21377
Enthalpy at 298.15 K (Hartree): -424.212825
Free energy at 298.15 K (Hartree): -424.259337
Heat capacity at 298.15 K (cal/mol K): 38.8
Atomization energy at 0 K (kcal/mol): -1985.6725368571
Atomization energy at 298.15 K (kcal/mol): -1997.7847155751
Atomization enthalpy at 298.15 K (kcal/mol): -2009.638988094
Atomization free energy at 298.15 K (kcal/mol): -1844.83253437