Molecule SMILES: CC(CO)CC(C)(C)O
Rotational constants A, B, C (GHz): 2.54649, 0.90817, 0.80683
Dipole moment mu (Debye): 1.9665
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1588.8739
Zero-point vibrational energy (Hartree): 0.225136
Internal energy at 0 K (Hartree): -426.632723
Internal energy at 298.15 K (Hartree): -426.620862
Enthalpy at 298.15 K (Hartree): -426.619918
Free energy at 298.15 K (Hartree): -426.6695
Heat capacity at 298.15 K (cal/mol K): 43.954
Atomization energy at 0 K (kcal/mol): -2241.3322536371
Atomization energy at 298.15 K (kcal/mol): -2256.107580551
Atomization enthalpy at 298.15 K (kcal/mol): -2270.334464599
Atomization free energy at 298.15 K (kcal/mol): -2074.7863449651