Molecule SMILES: COc1ccc(nc1)O
Rotational constants A, B, C (GHz): 4.93745, 1.02793, 0.85544
Dipole moment mu (Debye): 1.6619
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1292.9706
Zero-point vibrational energy (Hartree): 0.125853
Internal energy at 0 K (Hartree): -437.945148
Internal energy at 298.15 K (Hartree): -437.937386
Enthalpy at 298.15 K (Hartree): -437.936441
Free energy at 298.15 K (Hartree): -437.97757
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1662.6390612741
Atomization energy at 298.15 K (kcal/mol): -1671.988945374
Atomization enthalpy at 298.15 K (kcal/mol): -1680.878237868
Atomization free energy at 298.15 K (kcal/mol): -1553.2215719621