Molecule SMILES: Cc1c(cc([nH]1)CO)O
Rotational constants A, B, C (GHz): 3.22506, 1.0512, 0.8242
Dipole moment mu (Debye): 0.6958
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1376.8045
Zero-point vibrational energy (Hartree): 0.146881
Internal energy at 0 K (Hartree): -439.118478
Internal energy at 298.15 K (Hartree): -439.108656
Enthalpy at 298.15 K (Hartree): -439.107712
Free energy at 298.15 K (Hartree): -439.153715
Heat capacity at 298.15 K (cal/mol K): 35.075
Atomization energy at 0 K (kcal/mol): -1771.0625763301
Atomization energy at 298.15 K (kcal/mol): -1780.896897378
Atomization enthalpy at 298.15 K (kcal/mol): -1790.972809391
Atomization free energy at 298.15 K (kcal/mol): -1650.040563081