Molecule SMILES: Cc1cc(c(nc1)O)C
Rotational constants A, B, C (GHz): 3.04637, 1.34363, 0.94324
Dipole moment mu (Debye): 1.2349
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1238.6674
Zero-point vibrational energy (Hartree): 0.148361
Internal energy at 0 K (Hartree): -402.037415
Internal energy at 298.15 K (Hartree): -402.02873
Enthalpy at 298.15 K (Hartree): -402.027786
Free energy at 298.15 K (Hartree): -402.070927
Heat capacity at 298.15 K (cal/mol K): 32.287
Atomization energy at 0 K (kcal/mol): -1856.870667026
Atomization energy at 298.15 K (kcal/mol): -1867.419093316
Atomization enthalpy at 298.15 K (kcal/mol): -1877.495005329
Atomization free energy at 298.15 K (kcal/mol): -1735.022224424