Molecule SMILES: CC1(O)C2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.31832, 1.19333, 1.16736
Dipole moment mu (Debye): 2.2957
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1133.7435
Zero-point vibrational energy (Hartree): 0.158154
Internal energy at 0 K (Hartree): -423.046527
Internal energy at 298.15 K (Hartree): -423.03796
Enthalpy at 298.15 K (Hartree): -423.037015
Free energy at 298.15 K (Hartree): -423.079451
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1874.5168476151
Atomization energy at 298.15 K (kcal/mol): -1886.027872711
Atomization enthalpy at 298.15 K (kcal/mol): -1896.69615322
Atomization free energy at 298.15 K (kcal/mol): -1745.666032082