Molecule SMILES: CC1(C)CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.11888, 1.63852, 1.26063
Dipole moment mu (Debye): 3.4296
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1097.3328
Zero-point vibrational energy (Hartree): 0.156205
Internal energy at 0 K (Hartree): -423.016768
Internal energy at 298.15 K (Hartree): -423.007586
Enthalpy at 298.15 K (Hartree): -423.006641
Free energy at 298.15 K (Hartree): -423.05052
Heat capacity at 298.15 K (cal/mol K): 34.47
Atomization energy at 0 K (kcal/mol): -1855.8428072841
Atomization energy at 298.15 K (kcal/mol): -1866.9679143451
Atomization enthalpy at 298.15 K (kcal/mol): -1877.636194854
Atomization free energy at 298.15 K (kcal/mol): -1727.5115692031