Molecule SMILES: CC1(O)CC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.55818, 1.51727, 1.23686
Dipole moment mu (Debye): 3.4749
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1079.8407
Zero-point vibrational energy (Hartree): 0.158516
Internal energy at 0 K (Hartree): -423.050876
Internal energy at 298.15 K (Hartree): -423.042464
Enthalpy at 298.15 K (Hartree): -423.041519
Free energy at 298.15 K (Hartree): -423.083402
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1877.2458842561
Atomization energy at 298.15 K (kcal/mol): -1888.854173247
Atomization enthalpy at 298.15 K (kcal/mol): -1899.522453756
Atomization free energy at 298.15 K (kcal/mol): -1748.1453201411