Molecule SMILES: CC1C(CC11CC1)C=O
Rotational constants A, B, C (GHz): 3.17917, 1.03927, 0.87562
Dipole moment mu (Debye): 2.8833
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1373.6092
Zero-point vibrational energy (Hartree): 0.180881
Internal energy at 0 K (Hartree): -387.080551
Internal energy at 298.15 K (Hartree): -387.071225
Enthalpy at 298.15 K (Hartree): -387.070281
Free energy at 298.15 K (Hartree): -387.115173
Heat capacity at 298.15 K (cal/mol K): 34.85
Atomization energy at 0 K (kcal/mol): -2032.2004466801
Atomization energy at 298.15 K (kcal/mol): -2045.0129254421
Atomization enthalpy at 298.15 K (kcal/mol): -2056.86782547
Atomization free energy at 298.15 K (kcal/mol): -1891.3002033291