Molecule SMILES: Cc1cc(c([nH]1)C)N
Rotational constants A, B, C (GHz): 3.56746, 1.65923, 1.15302
Dipole moment mu (Debye): 1.4918
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1055.0817
Zero-point vibrational energy (Hartree): 0.153892
Internal energy at 0 K (Hartree): -344.028968
Internal energy at 298.15 K (Hartree): -344.019823
Enthalpy at 298.15 K (Hartree): -344.018879
Free energy at 298.15 K (Hartree): -344.062837
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1743.147210956
Atomization energy at 298.15 K (kcal/mol): -1753.406355597
Atomization enthalpy at 298.15 K (kcal/mol): -1763.482895119
Atomization free energy at 298.15 K (kcal/mol): -1623.9123433391