Molecule SMILES: COc1ccnc(c1)O
Rotational constants A, B, C (GHz): 3.90786, 1.13401, 0.8839
Dipole moment mu (Debye): 2.5444
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1257.9334
Zero-point vibrational energy (Hartree): 0.126049
Internal energy at 0 K (Hartree): -437.951742
Internal energy at 298.15 K (Hartree): -437.94401
Enthalpy at 298.15 K (Hartree): -437.943066
Free energy at 298.15 K (Hartree): -437.984066
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1666.7768556201
Atomization energy at 298.15 K (kcal/mol): -1676.14556499
Atomization enthalpy at 298.15 K (kcal/mol): -1685.035484993
Atomization free energy at 298.15 K (kcal/mol): -1557.2978704261