Molecule SMILES: Cn1cccc1N
Rotational constants A, B, C (GHz): 3.96414, 3.23238, 1.8133
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 691.1415
Zero-point vibrational energy (Hartree): 0.12689
Internal energy at 0 K (Hartree): -304.72746
Internal energy at 298.15 K (Hartree): -304.720443
Enthalpy at 298.15 K (Hartree): -304.719499
Free energy at 298.15 K (Hartree): -304.758236
Heat capacity at 298.15 K (cal/mol K): 25.772
Atomization energy at 0 K (kcal/mol): -1458.138898246
Atomization energy at 298.15 K (kcal/mol): -1467.067096298
Atomization enthalpy at 298.15 K (kcal/mol): -1475.365275314
Atomization free energy at 298.15 K (kcal/mol): -1359.461225469