Molecule SMILES: CC1CC(=O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.75984, 1.479, 1.09657
Dipole moment mu (Debye): 2.772
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1132.6823
Zero-point vibrational energy (Hartree): 0.158816
Internal energy at 0 K (Hartree): -423.05121
Internal energy at 298.15 K (Hartree): -423.042741
Enthalpy at 298.15 K (Hartree): -423.041797
Free energy at 298.15 K (Hartree): -423.083888
Heat capacity at 298.15 K (cal/mol K): 33.16
Atomization energy at 0 K (kcal/mol): -1877.4554722621
Atomization energy at 298.15 K (kcal/mol): -1889.02799324
Atomization enthalpy at 298.15 K (kcal/mol): -1899.696901258
Atomization free energy at 298.15 K (kcal/mol): -1748.450289515