Molecule SMILES: CC(C)c1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 3.89546, 0.90476, 0.87506
Dipole moment mu (Debye): 1.6646
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1456.1583
Zero-point vibrational energy (Hartree): 0.183051
Internal energy at 0 K (Hartree): -383.31098
Internal energy at 298.15 K (Hartree): -383.30105
Enthalpy at 298.15 K (Hartree): -383.300106
Free energy at 298.15 K (Hartree): -383.345864
Heat capacity at 298.15 K (cal/mol K): 37.303
Atomization energy at 0 K (kcal/mol): -2015.921608202
Atomization energy at 298.15 K (kcal/mol): -2028.3544440191
Atomization enthalpy at 298.15 K (kcal/mol): -2040.209344047
Atomization free energy at 298.15 K (kcal/mol): -1874.8255820431