Molecule SMILES: COc1ccc(nc1)N
Rotational constants A, B, C (GHz): 4.90428, 1.02538, 0.85338
Dipole moment mu (Debye): 1.0836
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1321.2425
Zero-point vibrational energy (Hartree): 0.137925
Internal energy at 0 K (Hartree): -418.062275
Internal energy at 298.15 K (Hartree): -418.054138
Enthalpy at 298.15 K (Hartree): -418.053194
Free energy at 298.15 K (Hartree): -418.094948
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1723.866369422
Atomization energy at 298.15 K (kcal/mol): -1733.869490391
Atomization enthalpy at 298.15 K (kcal/mol): -1743.352406399
Atomization free energy at 298.15 K (kcal/mol): -1607.868820736