Molecule SMILES: CC(=O)CC1(CC1)C
Rotational constants A, B, C (GHz): 3.35952, 1.43228, 1.20253
Dipole moment mu (Debye): 2.5409
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1086.7817
Zero-point vibrational energy (Hartree): 0.174657
Internal energy at 0 K (Hartree): -349.019458
Internal energy at 298.15 K (Hartree): -349.010177
Enthalpy at 298.15 K (Hartree): -349.009233
Free energy at 298.15 K (Hartree): -349.054201
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1897.712090291
Atomization energy at 298.15 K (kcal/mol): -1909.663626705
Atomization enthalpy at 298.15 K (kcal/mol): -1920.926158237
Atomization free energy at 298.15 K (kcal/mol): -1766.014893934