Molecule SMILES: CC(=O)CC1CC1(C)C
Rotational constants A, B, C (GHz): 3.21929, 0.82141, 0.79141
Dipole moment mu (Debye): 2.781
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1603.7645
Zero-point vibrational energy (Hartree): 0.202449
Internal energy at 0 K (Hartree): -388.310052
Internal energy at 298.15 K (Hartree): -388.299175
Enthalpy at 298.15 K (Hartree): -388.298231
Free energy at 298.15 K (Hartree): -388.347173
Heat capacity at 298.15 K (cal/mol K): 39.44
Atomization energy at 0 K (kcal/mol): -2175.871769775
Atomization energy at 298.15 K (kcal/mol): -2189.488087566
Atomization enthalpy at 298.15 K (kcal/mol): -2202.528979604
Atomization free energy at 298.15 K (kcal/mol): -2023.168709643