Molecule SMILES: Cc1cccc(c1)N
Rotational constants A, B, C (GHz): 3.64637, 1.79104, 1.21152
Dipole moment mu (Debye): 1.4831
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 989.8154
Zero-point vibrational energy (Hartree): 0.144109
Internal energy at 0 K (Hartree): -326.803152
Internal energy at 298.15 K (Hartree): -326.795503
Enthalpy at 298.15 K (Hartree): -326.794559
Free energy at 298.15 K (Hartree): -326.835564
Heat capacity at 298.15 K (cal/mol K): 29.243
Atomization energy at 0 K (kcal/mol): -1750.3924298701
Atomization energy at 298.15 K (kcal/mol): -1760.7024027401
Atomization enthalpy at 298.15 K (kcal/mol): -1770.185946257
Atomization free energy at 298.15 K (kcal/mol): -1637.236869445