Molecule SMILES: CC(CO)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.28594, 1.05165, 0.85678
Dipole moment mu (Debye): 1.3182
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1501.6865
Zero-point vibrational energy (Hartree): 0.226874
Internal energy at 0 K (Hartree): -389.481047
Internal energy at 298.15 K (Hartree): -389.469684
Enthalpy at 298.15 K (Hartree): -389.46874
Free energy at 298.15 K (Hartree): -389.517354
Heat capacity at 298.15 K (cal/mol K): 41.57
Atomization energy at 0 K (kcal/mol): -2282.830051316
Atomization energy at 298.15 K (kcal/mol): -2297.918505221
Atomization enthalpy at 298.15 K (kcal/mol): -2312.145389269
Atomization free energy at 298.15 K (kcal/mol): -2116.245237086