Molecule SMILES: COc1cc(ccn1)O
Rotational constants A, B, C (GHz): 3.88906, 1.15454, 0.89525
Dipole moment mu (Debye): 1.7474
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1247.0852
Zero-point vibrational energy (Hartree): 0.125676
Internal energy at 0 K (Hartree): -437.950537
Internal energy at 298.15 K (Hartree): -437.942645
Enthalpy at 298.15 K (Hartree): -437.941701
Free energy at 298.15 K (Hartree): -437.982977
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1666.020707275
Atomization energy at 298.15 K (kcal/mol): -1675.289015205
Atomization enthalpy at 298.15 K (kcal/mol): -1684.178935208
Atomization free energy at 298.15 K (kcal/mol): -1556.6145131251