Molecule SMILES: CC1=C(C)C(O)C(=O)C1
Rotational constants A, B, C (GHz): 2.28362, 1.5427, 0.96901
Dipole moment mu (Debye): 2.752
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1224.0814
Zero-point vibrational energy (Hartree): 0.157013
Internal energy at 0 K (Hartree): -423.068439
Internal energy at 298.15 K (Hartree): -423.058921
Enthalpy at 298.15 K (Hartree): -423.057977
Free energy at 298.15 K (Hartree): -423.102639
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1888.2668248231
Atomization energy at 298.15 K (kcal/mol): -1899.1810888601
Atomization enthalpy at 298.15 K (kcal/mol): -1909.849996878
Atomization free energy at 298.15 K (kcal/mol): -1760.2167107741