Molecule SMILES: CC(C)C12OC1CC2=O
Rotational constants A, B, C (GHz): 2.5715, 1.45333, 1.08491
Dipole moment mu (Debye): 2.6456
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1167.7185
Zero-point vibrational energy (Hartree): 0.156752
Internal energy at 0 K (Hartree): -423.013188
Internal energy at 298.15 K (Hartree): -423.004036
Enthalpy at 298.15 K (Hartree): -423.003092
Free energy at 298.15 K (Hartree): -423.047294
Heat capacity at 298.15 K (cal/mol K): 33.908
Atomization energy at 0 K (kcal/mol): -1853.5963250641
Atomization energy at 298.15 K (kcal/mol): -1864.740257395
Atomization enthalpy at 298.15 K (kcal/mol): -1875.409165413
Atomization free energy at 298.15 K (kcal/mol): -1725.4872251691