Molecule SMILES: CC(=O)C1CC(O)CO1
Rotational constants A, B, C (GHz): 2.73248, 1.37725, 1.15244
Dipole moment mu (Debye): 3.296
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1136.7225
Zero-point vibrational energy (Hartree): 0.158459
Internal energy at 0 K (Hartree): -460.186715
Internal energy at 298.15 K (Hartree): -460.177706
Enthalpy at 298.15 K (Hartree): -460.176762
Free energy at 298.15 K (Hartree): -460.221202
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1825.8102265441
Atomization energy at 298.15 K (kcal/mol): -1837.0432651531
Atomization enthalpy at 298.15 K (kcal/mol): -1847.712173171
Atomization free energy at 298.15 K (kcal/mol): -1697.684183906