Molecule SMILES: Cc1c(cco1)CO
Rotational constants A, B, C (GHz): 3.23093, 1.7549, 1.20239
Dipole moment mu (Debye): 1.7544
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 985.7206
Zero-point vibrational energy (Hartree): 0.130151
Internal energy at 0 K (Hartree): -383.767174
Internal energy at 298.15 K (Hartree): -383.759097
Enthalpy at 298.15 K (Hartree): -383.758152
Free energy at 298.15 K (Hartree): -383.800307
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1603.4109968001
Atomization energy at 298.15 K (kcal/mol): -1612.563215565
Atomization enthalpy at 298.15 K (kcal/mol): -1621.453135568
Atomization free energy at 298.15 K (kcal/mol): -1497.189410825