Molecule SMILES: COc1cc(cnc1)O
Rotational constants A, B, C (GHz): 3.75331, 1.1437, 0.88151
Dipole moment mu (Debye): 0.5234
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1261.9458
Zero-point vibrational energy (Hartree): 0.125396
Internal energy at 0 K (Hartree): -437.933721
Internal energy at 298.15 K (Hartree): -437.925827
Enthalpy at 298.15 K (Hartree): -437.924883
Free energy at 298.15 K (Hartree): -437.966179
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1655.468515931
Atomization energy at 298.15 K (kcal/mol): -1664.7355688431
Atomization enthalpy at 298.15 K (kcal/mol): -1673.625488846
Atomization free energy at 298.15 K (kcal/mol): -1546.0736169431