Molecule SMILES: Cc1c2c(cco2)on1
Rotational constants A, B, C (GHz): 3.41543, 1.66514, 1.12724
Dipole moment mu (Debye): 2.8625
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1007.0776
Zero-point vibrational energy (Hartree): 0.102523
Internal energy at 0 K (Hartree): -436.682543
Internal energy at 298.15 K (Hartree): -436.675732
Enthalpy at 298.15 K (Hartree): -436.674788
Free energy at 298.15 K (Hartree): -436.71384
Heat capacity at 298.15 K (cal/mol K): 25.974
Atomization energy at 0 K (kcal/mol): -1498.1946802431
Atomization energy at 298.15 K (kcal/mol): -1506.364219914
Atomization enthalpy at 298.15 K (kcal/mol): -1514.068147907
Atomization free energy at 298.15 K (kcal/mol): -1401.442205078