Molecule SMILES: Cc1ccc(cn1)OC
Rotational constants A, B, C (GHz): 4.84489, 1.01378, 0.84728
Dipole moment mu (Debye): 1.3418
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1364.8735
Zero-point vibrational energy (Hartree): 0.148201
Internal energy at 0 K (Hartree): -402.0073
Internal energy at 298.15 K (Hartree): -401.998622
Enthalpy at 298.15 K (Hartree): -401.997678
Free energy at 298.15 K (Hartree): -402.042877
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1837.973233491
Atomization energy at 298.15 K (kcal/mol): -1848.526052344
Atomization enthalpy at 298.15 K (kcal/mol): -1858.601964357
Atomization free energy at 298.15 K (kcal/mol): -1717.420596974