Molecule SMILES: Cc1ccc(cc1)N
Rotational constants A, B, C (GHz): 5.48827, 1.45146, 1.15745
Dipole moment mu (Debye): 1.4472
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1030.645
Zero-point vibrational energy (Hartree): 0.144054
Internal energy at 0 K (Hartree): -326.802408
Internal energy at 298.15 K (Hartree): -326.79471
Enthalpy at 298.15 K (Hartree): -326.793766
Free energy at 298.15 K (Hartree): -326.835041
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1749.9255631741
Atomization energy at 298.15 K (kcal/mol): -1760.2047881031
Atomization enthalpy at 298.15 K (kcal/mol): -1769.68833162
Atomization free energy at 298.15 K (kcal/mol): -1636.9086822381