Molecule SMILES: Cc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 6.44142, 2.04316, 1.57601
Dipole moment mu (Debye): 1.4242
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 779.2426
Zero-point vibrational energy (Hartree): 0.126563
Internal energy at 0 K (Hartree): -304.737186
Internal energy at 298.15 K (Hartree): -304.729942
Enthalpy at 298.15 K (Hartree): -304.728998
Free energy at 298.15 K (Hartree): -304.768244
Heat capacity at 298.15 K (cal/mol K): 26.483
Atomization energy at 0 K (kcal/mol): -1464.24205078
Atomization energy at 298.15 K (kcal/mol): -1473.027804289
Atomization enthalpy at 298.15 K (kcal/mol): -1481.325983305
Atomization free energy at 298.15 K (kcal/mol): -1365.741335541