Molecule SMILES: CC1CC(C)(C)CC1=O
Rotational constants A, B, C (GHz): 2.46709, 1.29812, 1.10453
Dipole moment mu (Debye): 2.7403
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1252.9746
Zero-point vibrational energy (Hartree): 0.204433
Internal energy at 0 K (Hartree): -388.341041
Internal energy at 298.15 K (Hartree): -388.331238
Enthalpy at 298.15 K (Hartree): -388.330293
Free energy at 298.15 K (Hartree): -388.375254
Heat capacity at 298.15 K (cal/mol K): 37.775
Atomization energy at 0 K (kcal/mol): -2195.3176461761
Atomization energy at 298.15 K (kcal/mol): -2209.6079086331
Atomization enthalpy at 298.15 K (kcal/mol): -2222.648173162
Atomization free energy at 298.15 K (kcal/mol): -2040.7897898721