Molecule SMILES: CC1(CC(CO)O1)C=O
Rotational constants A, B, C (GHz): 3.31423, 0.97143, 0.91085
Dipole moment mu (Debye): 2.0543
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1343.5166
Zero-point vibrational energy (Hartree): 0.156424
Internal energy at 0 K (Hartree): -460.154515
Internal energy at 298.15 K (Hartree): -460.144847
Enthalpy at 298.15 K (Hartree): -460.143903
Free energy at 298.15 K (Hartree): -460.189854
Heat capacity at 298.15 K (cal/mol K): 34.708
Atomization energy at 0 K (kcal/mol): -1805.6044367441
Atomization energy at 298.15 K (kcal/mol): -1816.4239469221
Atomization enthalpy at 298.15 K (kcal/mol): -1827.0928549401
Atomization free energy at 298.15 K (kcal/mol): -1678.0130317741