Molecule SMILES: CC(=O)C1(C)CC1(C)C
Rotational constants A, B, C (GHz): 2.24591, 1.32913, 1.158
Dipole moment mu (Debye): 2.5561
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1249.0201
Zero-point vibrational energy (Hartree): 0.201692
Internal energy at 0 K (Hartree): -388.309881
Internal energy at 298.15 K (Hartree): -388.298828
Enthalpy at 298.15 K (Hartree): -388.297883
Free energy at 298.15 K (Hartree): -388.345748
Heat capacity at 298.15 K (cal/mol K): 40.628
Atomization energy at 0 K (kcal/mol): -2175.7644657361
Atomization energy at 298.15 K (kcal/mol): -2189.270341943
Atomization enthalpy at 298.15 K (kcal/mol): -2202.310606472
Atomization free energy at 298.15 K (kcal/mol): -2022.274509318