Molecule SMILES: CC1=CC(=O)OCC1O
Rotational constants A, B, C (GHz): 2.5058, 1.46789, 1.0719
Dipole moment mu (Debye): 3.9603
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1133.3496
Zero-point vibrational energy (Hartree): 0.135956
Internal energy at 0 K (Hartree): -459.009891
Internal energy at 298.15 K (Hartree): -459.001408
Enthalpy at 298.15 K (Hartree): -459.000464
Free energy at 298.15 K (Hartree): -459.042995
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1715.1941950421
Atomization energy at 298.15 K (kcal/mol): -1724.9801978971
Atomization enthalpy at 298.15 K (kcal/mol): -1734.4631139051
Atomization free energy at 298.15 K (kcal/mol): -1599.5712692291