Molecule SMILES: Cc1cc(c([nH]1)OC)O
Rotational constants A, B, C (GHz): 2.61658, 1.27917, 0.90818
Dipole moment mu (Debye): 2.8579
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1298.0775
Zero-point vibrational energy (Hartree): 0.146107
Internal energy at 0 K (Hartree): -439.105287
Internal energy at 298.15 K (Hartree): -439.09545
Enthalpy at 298.15 K (Hartree): -439.094506
Free energy at 298.15 K (Hartree): -439.140298
Heat capacity at 298.15 K (cal/mol K): 35.065
Atomization energy at 0 K (kcal/mol): -1762.785105111
Atomization energy at 298.15 K (kcal/mol): -1772.6100135241
Atomization enthalpy at 298.15 K (kcal/mol): -1782.6859255371
Atomization free energy at 298.15 K (kcal/mol): -1641.621274828