Molecule SMILES: CC(=O)C1(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.34779, 1.39774, 1.11246
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1211.5681
Zero-point vibrational energy (Hartree): 0.178294
Internal energy at 0 K (Hartree): -424.243104
Internal energy at 298.15 K (Hartree): -424.232589
Enthalpy at 298.15 K (Hartree): -424.231645
Free energy at 298.15 K (Hartree): -424.277926
Heat capacity at 298.15 K (cal/mol K): 39.279
Atomization energy at 0 K (kcal/mol): -1997.5280643941
Atomization energy at 298.15 K (kcal/mol): -2009.5938074461
Atomization enthalpy at 298.15 K (kcal/mol): -2021.448707474
Atomization free energy at 298.15 K (kcal/mol): -1856.497299171