Molecule SMILES: COc1ccc(cc1)N
Rotational constants A, B, C (GHz): 4.88292, 0.98879, 0.82735
Dipole moment mu (Debye): 1.6376
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1371.0822
Zero-point vibrational energy (Hartree): 0.149235
Internal energy at 0 K (Hartree): -402.006396
Internal energy at 298.15 K (Hartree): -401.997993
Enthalpy at 298.15 K (Hartree): -401.997048
Free energy at 298.15 K (Hartree): -402.039287
Heat capacity at 298.15 K (cal/mol K): 32.325
Atomization energy at 0 K (kcal/mol): -1837.4059653551
Atomization energy at 298.15 K (kcal/mol): -1848.131349183
Atomization enthalpy at 298.15 K (kcal/mol): -1858.206633687
Atomization free energy at 298.15 K (kcal/mol): -1715.167839664