Molecule SMILES: C1CC1CC2CC(=O)C2
Rotational constants A, B, C (GHz): 5.62126, 0.68995, 0.66586
Dipole moment mu (Debye): 2.9449
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1712.427
Zero-point vibrational energy (Hartree): 0.181413
Internal energy at 0 K (Hartree): -387.088425
Internal energy at 298.15 K (Hartree): -387.079326
Enthalpy at 298.15 K (Hartree): -387.078382
Free energy at 298.15 K (Hartree): -387.123514
Heat capacity at 298.15 K (cal/mol K): 34.034
Atomization energy at 0 K (kcal/mol): -2037.141452546
Atomization energy at 298.15 K (kcal/mol): -2050.0963758511
Atomization enthalpy at 298.15 K (kcal/mol): -2061.951275879
Atomization free energy at 298.15 K (kcal/mol): -1896.5342558981