Molecule SMILES: CNc1ccc(o1)OC
Rotational constants A, B, C (GHz): 3.03619, 1.14995, 0.87817
Dipole moment mu (Debye): 1.9212
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1332.5359
Zero-point vibrational energy (Hartree): 0.146873
Internal energy at 0 K (Hartree): -439.092108
Internal energy at 298.15 K (Hartree): -439.082751
Enthalpy at 298.15 K (Hartree): -439.081807
Free energy at 298.15 K (Hartree): -439.12775
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1754.515164
Atomization energy at 298.15 K (kcal/mol): -1764.641276733
Atomization enthalpy at 298.15 K (kcal/mol): -1774.717188746
Atomization free energy at 298.15 K (kcal/mol): -1633.747291896