Molecule SMILES: c1c[nH]c(=O)cc1O
Rotational constants A, B, C (GHz): 3.92885, 1.87377, 1.26869
Dipole moment mu (Debye): 3.1476
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 872.4547
Zero-point vibrational energy (Hartree): 0.098092
Internal energy at 0 K (Hartree): -398.676638
Internal energy at 298.15 K (Hartree): -398.670326
Enthalpy at 298.15 K (Hartree): -398.669382
Free energy at 298.15 K (Hartree): -398.706964
Heat capacity at 298.15 K (cal/mol K): 24.743
Atomization energy at 0 K (kcal/mol): -1398.3372905461
Atomization energy at 298.15 K (kcal/mol): -1405.930776955
Atomization enthalpy at 298.15 K (kcal/mol): -1413.042336452
Atomization free energy at 298.15 K (kcal/mol): -1310.102622547