Molecule SMILES: CC(O)C(C)(C)C1CC1
Rotational constants A, B, C (GHz): 2.33318, 1.20788, 1.06415
Dipole moment mu (Debye): 1.3713
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1324.0689
Zero-point vibrational energy (Hartree): 0.226566
Internal energy at 0 K (Hartree): -389.481448
Internal energy at 298.15 K (Hartree): -389.470503
Enthalpy at 298.15 K (Hartree): -389.469558
Free energy at 298.15 K (Hartree): -389.516772
Heat capacity at 298.15 K (cal/mol K): 41.971
Atomization energy at 0 K (kcal/mol): -2283.0816824251
Atomization energy at 298.15 K (kcal/mol): -2298.432435092
Atomization enthalpy at 298.15 K (kcal/mol): -2312.658691631
Atomization free energy at 298.15 K (kcal/mol): -2115.880026848