Molecule SMILES: COc1ccc(cn1)N
Rotational constants A, B, C (GHz): 4.90601, 1.03844, 0.8625
Dipole moment mu (Debye): 2.0848
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1311.5769
Zero-point vibrational energy (Hartree): 0.137747
Internal energy at 0 K (Hartree): -418.065917
Internal energy at 298.15 K (Hartree): -418.057628
Enthalpy at 298.15 K (Hartree): -418.056683
Free energy at 298.15 K (Hartree): -418.098698
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1726.1517572001
Atomization energy at 298.15 K (kcal/mol): -1736.0594968011
Atomization enthalpy at 298.15 K (kcal/mol): -1745.5417853001
Atomization free energy at 298.15 K (kcal/mol): -1610.2219794861