Molecule SMILES: Cc1cc(=O)c(co1)O
Rotational constants A, B, C (GHz): 3.22009, 1.35088, 0.9573
Dipole moment mu (Debye): 5.0021
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1163.3375
Zero-point vibrational energy (Hartree): 0.112284
Internal energy at 0 K (Hartree): -457.810323
Internal energy at 298.15 K (Hartree): -457.802273
Enthalpy at 298.15 K (Hartree): -457.801329
Free energy at 298.15 K (Hartree): -457.842871
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1590.3060988441
Atomization energy at 298.15 K (kcal/mol): -1598.586707608
Atomization enthalpy at 298.15 K (kcal/mol): -1606.8836316061
Atomization free energy at 298.15 K (kcal/mol): -1487.705239799