Molecule SMILES: Cc1ccc(c(n1)C)N
Rotational constants A, B, C (GHz): 2.99839, 1.36407, 0.94946
Dipole moment mu (Debye): 2.5761
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1251.0439
Zero-point vibrational energy (Hartree): 0.160025
Internal energy at 0 K (Hartree): -382.148737
Internal energy at 298.15 K (Hartree): -382.139724
Enthalpy at 298.15 K (Hartree): -382.138779
Free energy at 298.15 K (Hartree): -382.182405
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -1914.455285429
Atomization energy at 298.15 K (kcal/mol): -1925.6864415111
Atomization enthalpy at 298.15 K (kcal/mol): -1936.35472202
Atomization free energy at 298.15 K (kcal/mol): -1785.9671700981