Molecule SMILES: Cc1nccc(n1)N
Rotational constants A, B, C (GHz): 3.79223, 1.96544, 1.30571
Dipole moment mu (Debye): 3.132
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 905.9927
Zero-point vibrational energy (Hartree): 0.120918
Internal energy at 0 K (Hartree): -358.920358
Internal energy at 298.15 K (Hartree): -358.913004
Enthalpy at 298.15 K (Hartree): -358.91206
Free energy at 298.15 K (Hartree): -358.952538
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1526.731907036
Atomization energy at 298.15 K (kcal/mol): -1535.448634555
Atomization enthalpy at 298.15 K (kcal/mol): -1543.746186062
Atomization free energy at 298.15 K (kcal/mol): -1426.185512457