Molecule SMILES: CC1(CC(=O)C1)C2CC2
Rotational constants A, B, C (GHz): 3.78995, 0.96332, 0.95075
Dipole moment mu (Debye): 2.9393
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1339.4647
Zero-point vibrational energy (Hartree): 0.180879
Internal energy at 0 K (Hartree): -387.088393
Internal energy at 298.15 K (Hartree): -387.079306
Enthalpy at 298.15 K (Hartree): -387.078362
Free energy at 298.15 K (Hartree): -387.122857
Heat capacity at 298.15 K (cal/mol K): 35.051
Atomization energy at 0 K (kcal/mol): -2037.121372258
Atomization energy at 298.15 K (kcal/mol): -2050.083825671
Atomization enthalpy at 298.15 K (kcal/mol): -2061.938725699
Atomization free energy at 298.15 K (kcal/mol): -1896.1219824851